4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide

C12H16N2O4S — CID 106919854

IUPAC4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(CO)CO)ccc1C#N
InChIInChI=1S/C12H16N2O4S/c1-9-5-11(4-3-10(9)6-13)19(17,18)14-12(2,7-15)8-16/h3-5,14-16H,7-8H2,1-2H3
InChIKeyJWWUMSOVONNCAI-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.11
Rot. Bonds5

About 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide

4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 106919854) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
PubChem CID106919854
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(CO)CO)ccc1C#N
InChIInChI=1S/C12H16N2O4S/c1-9-5-11(4-3-10(9)6-13)19(17,18)14-12(2,7-15)8-16/h3-5,14-16H,7-8H2,1-2H3
InChIKeyJWWUMSOVONNCAI-UHFFFAOYSA-N
XLogP-0.11
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
CID 161132732
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-cyano-N-[2-(hydroxymethyl)phenyl]-3-methylbenzenesulfonamide
CID 106920475
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-(2-hydroxy-5-methylphenyl)-3-methylbenzenesulfonamide
CID 106831820
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide (CID 106919854) is 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(CO)CO)ccc1C#N.
What is the InChIKey of 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is JWWUMSOVONNCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-5-11(4-3-10(9)6-13)19(17,18)14-12(2,7-15)8-16/h3-5,14-16H,7-8H2,1-2H3.
What are the key properties of 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide?
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106919854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).