3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide

C15H22N4O2S — CID 99814121

IUPAC3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide
SMILESCN(C)[C@@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1
InChIInChI=1S/C15H22N4O2S/c1-19(2)13-5-3-4-12(9-13)18-15-7-6-14(22(17,20)21)8-11(15)10-16/h6-8,12-13,18H,3-5,9H2,1-2H3,(H2,17,20,21)/t12-,13-/m1/s1
InChIKeyPSRNEVOBVFBCIE-CHWSQXEVSA-N
MW322.43 g/mol
LogP1.49
Rot. Bonds4

About 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide

3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide (PubChem CID 99814121) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide
PubChem CID99814121
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide
SMILESCN(C)[C@@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1
InChIInChI=1S/C15H22N4O2S/c1-19(2)13-5-3-4-12(9-13)18-15-7-6-14(22(17,20)21)8-11(15)10-16/h6-8,12-13,18H,3-5,9H2,1-2H3,(H2,17,20,21)/t12-,13-/m1/s1
InChIKeyPSRNEVOBVFBCIE-CHWSQXEVSA-N
XLogP1.49
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide (CID 99814121) is 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide is CN(C)[C@@H]1CCC[C@@H](Nc2ccc(S(N)(=O)=O)cc2C#N)C1.
What is the InChIKey of 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide?
The InChIKey is PSRNEVOBVFBCIE-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-19(2)13-5-3-4-12(9-13)18-15-7-6-14(22(17,20)21)8-11(15)10-16/h6-8,12-13,18H,3-5,9H2,1-2H3,(H2,17,20,21)/t12-,13-/m1/s1.
What are the key properties of 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide?
3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[[(1R,3R)-3-(dimethylamino)cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 99814121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).