4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide

C13H18N2O2S — CID 79185646

IUPAC4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-4-11(2)15-18(16,17)13-7-5-12(6-8-13)9-10-14/h5-8,11,15H,3-4,9H2,1-2H3
InChIKeyHHRQRLNMJWOPND-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.22
Rot. Bonds6

About 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide

4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide (PubChem CID 79185646) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
PubChem CID79185646
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-4-11(2)15-18(16,17)13-7-5-12(6-8-13)9-10-14/h5-8,11,15H,3-4,9H2,1-2H3
InChIKeyHHRQRLNMJWOPND-UHFFFAOYSA-N
XLogP2.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
4-ethyl-N-pentan-2-ylbenzenesulfonamide
CID 19681870
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 9260879
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
4-(cyanomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79203526
4-[1-(methylamino)ethyl]-N-pentan-2-ylbenzenesulfonamide
CID 43506825
4-ethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2957183
4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide (CID 79185646) is 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is HHRQRLNMJWOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-4-11(2)15-18(16,17)13-7-5-12(6-8-13)9-10-14/h5-8,11,15H,3-4,9H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide?
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 79185646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).