N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide

C15H20N2O3S — CID 99628826

IUPACN-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-12-4-3-9-15(10-12,11-16)17-21(18,19)14-7-5-13(20-2)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyVDPUEEDXELYTGH-WFASDCNBSA-N
MW308.40 g/mol
LogP2.45
Rot. Bonds4

About N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide

N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide (PubChem CID 99628826) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
PubChem CID99628826
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-12-4-3-9-15(10-12,11-16)17-21(18,19)14-7-5-13(20-2)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyVDPUEEDXELYTGH-WFASDCNBSA-N
XLogP2.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide (CID 99628826) is N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1.
What is the InChIKey of N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The InChIKey is VDPUEEDXELYTGH-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-4-3-9-15(10-12,11-16)17-21(18,19)14-7-5-13(20-2)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 99628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).