N,N'-dicyclohexylsulfamide
| Molecular & Flavor Profile | |
|---|---|
| Common name: | N,N'-dicyclohexylsulfamide |
| IUPAC name: | N-(cyclohexylsulfamoyl)cyclohexanamine |
| SMILES: | C1CCC(CC1)NS(=O)(=O)NC2CCCCC2 |
| CAS: | 14041-87-3 |
| Flavor Profile: | sweet |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | sulfuric acid derivative, sulfuric acid diamide |
Entities that contain N,N'-dicyclohexylsulfamide
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 260.396 g/mol
- HBD count: 2
- HBA count: 4
- Number of rotatable bonds: 4
- Complexity: 286.0
- Topological Polor Surface Area: 66.6 A^2
- Monoisotopic Mass: 260.156 g/mol
- Exact Mass: 260.156 g/mol
- XlogP: 2.7
- Charge: 0 C(coulomb)
- Heavy Atom Count: 17
- Atom Stereocenter Count: 0
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C12H24N2O2S/c15-17(16,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h11-14H,1-10H2
- Volume 3D: 201.0
Nomenclature
- Common name: N,N'-dicyclohexylsulfamide
- IUPAC name: N-(cyclohexylsulfamoyl)cyclohexanamine
- CAS numbers: 14041-87-3
- SMILES: C1CCC(CC1)NS(=O)(=O)NC2CCCCC2
- InChI: InChI=1S/C12H24N2O2S/c15-17(16,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h11-14H,1-10H2
Description
- Flavor profile: sweet
- Functional groups: sulfuric acid derivative, sulfuric acid diamide
- Sweet classification: Sweet
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C12H24N2O2S
- Molecular composition: C: 0.553, H: 0.093, N: 0.108, O: 0.123, S: 0.123
- Number of atoms: 17
ADMET Properties
- ADMET Solubility: -3.35
- ADMET Solubility Level: 3.0
- ADMET BBB: -0.40700000000000003
- ADMET BBB Level: 2.0
- ADMET EXT Hepatotoxic: -2.63746
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.46006
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.722707
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: 0.632696
- ADMET EXT PPB prediction: True
-
ADMET EXT PPB applicability:
All properties and OPS components are within expected ranges.
Unknown FCFP_2 feature: 1952406001: NS(=O)(=O)O - ADMET EXT PPB applicability md: 9.56171
- ADMET EXT PPB applicability mdpvalue: 0.97245
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.266
- ADMET PSA 2D: 60.222
2D/3D Properties
- Number of atoms: 17
- Molecular formula: C12H24N2O2S
- Molecular composition: C: 0.553, H: 0.093, N: 0.108, O: 0.123, S: 0.123
- Molecular mass: 260.156 g/mol
- Energy: 23.66 Kcal/M
- AlogP: 2.266
- LogD: 2.266
- Molecular Solubilty: -3.3569999999999998
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 2
- Number of H acceptor lipinski: 4
- Number of H donor: 2
- Number of H donor lipinski: 2
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 258.02 A^2
- Molecular SASA(Solvent accessible SA): 482.723 A^2
- Radius of gyration: 1.9269999999999998 A
- Molecular 3D SASA: 411.532 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.