2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide

C15H20N2O3S — CID 97245643

IUPAC2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@H]2CCC[C@@]2(C)CO)c1C#N
InChIInChI=1S/C15H20N2O3S/c1-11-5-3-6-13(12(11)9-16)21(19,20)17-14-7-4-8-15(14,2)10-18/h3,5-6,14,17-18H,4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyMAUSHFDLKHMPIE-GJZGRUSLSA-N
MW308.40 g/mol
LogP1.70
Rot. Bonds4

About 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide

2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide (PubChem CID 97245643) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
PubChem CID97245643
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@H]2CCC[C@@]2(C)CO)c1C#N
InChIInChI=1S/C15H20N2O3S/c1-11-5-3-6-13(12(11)9-16)21(19,20)17-14-7-4-8-15(14,2)10-18/h3,5-6,14,17-18H,4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyMAUSHFDLKHMPIE-GJZGRUSLSA-N
XLogP1.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
1-(2,6-dimethylphenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111473192
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
CID 86797056
2-chloro-N-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzamide
CID 109399464
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120722480
2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504585
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methylbenzenesulfonamide
CID 114631542
N-(2,2-dimethylcyclopentyl)-2-fluorobenzenesulfonamide
CID 79833951

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide (CID 97245643) is 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N[C@H]2CCC[C@@]2(C)CO)c1C#N.
What is the InChIKey of 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide?
The InChIKey is MAUSHFDLKHMPIE-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-5-3-6-13(12(11)9-16)21(19,20)17-14-7-4-8-15(14,2)10-18/h3,5-6,14,17-18H,4,7-8,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide?
2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 97245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).