3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C13H18N2O3S — CID 62522313

IUPAC3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-3-13(4-2,10-16)15-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,15-16H,3-4,10H2,1-2H3
InChIKeyQQEOUHVTKKXICJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.39
Rot. Bonds6

About 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 62522313) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID62522313
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O3S/c1-3-13(4-2,10-16)15-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,15-16H,3-4,10H2,1-2H3
InChIKeyQQEOUHVTKKXICJ-UHFFFAOYSA-N
XLogP1.39
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107865863
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-cyano-N-(2,6-difluorophenyl)benzenesulfonamide
CID 8500884

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 62522313) is 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is QQEOUHVTKKXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-13(4-2,10-16)15-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,15-16H,3-4,10H2,1-2H3.
What are the key properties of 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 62522313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).