4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide

C13H18N2O3S — CID 106833352

IUPAC4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-4-13(3,16)9-15-19(17,18)12-6-5-11(8-14)10(2)7-12/h5-7,15-16H,4,9H2,1-3H3
InChIKeyBVZNZINPZMLVOL-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.31
Rot. Bonds5

About 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide

4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide (PubChem CID 106833352) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
PubChem CID106833352
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-4-13(3,16)9-15-19(17,18)12-6-5-11(8-14)10(2)7-12/h5-7,15-16H,4,9H2,1-3H3
InChIKeyBVZNZINPZMLVOL-UHFFFAOYSA-N
XLogP1.31
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106833452

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide (CID 106833352) is 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide is CCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide?
The InChIKey is BVZNZINPZMLVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-13(3,16)9-15-19(17,18)12-6-5-11(8-14)10(2)7-12/h5-7,15-16H,4,9H2,1-3H3.
What are the key properties of 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide?
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).