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

C15H20N2O3S — CID 99628823

IUPACN-[(1R,3R)-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-/m1/s1
InChIKeyVDPUEEDXELYTGH-IUODEOHRSA-N
MW308.40 g/mol
LogP2.45
Rot. Bonds4

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

N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide (PubChem CID 99628823) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
PubChem CID99628823
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[(1R,3R)-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-/m1/s1
InChIKeyVDPUEEDXELYTGH-IUODEOHRSA-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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Related Compounds

N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628826
N-(1-cyano-3-methylcyclohexyl)-4-methoxybenzenesulfonamide
CID 86799167
N-[1-(aminomethyl)-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 63766993
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
1-benzyl-N-[(1R,3S)-1-cyano-3-methylcyclohexyl]pyrazole-4-sulfonamide
CID 97353102
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 114293987
4-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527220
N-(1-cyano-3-methylcyclohexyl)-1-(2-fluorophenyl)methanesulfonamide
CID 86816584
3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
CID 64624840
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide (CID 99628823) is N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1R,3R)-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-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
The InChIKey is VDPUEEDXELYTGH-IUODEOHRSA-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-/m1/s1.
What are the key properties of N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide?
N-[(1R,3R)-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-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 99628823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).