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

C14H20N2O3S — CID 106833366

IUPAC4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-4-7-14(3,17)10-16-20(18,19)13-6-5-12(9-15)11(2)8-13/h5-6,8,16-17H,4,7,10H2,1-3H3
InChIKeyDQWRTUNPIUWWOR-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.70
Rot. Bonds6

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

4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide (PubChem CID 106833366) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
PubChem CID106833366
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-4-7-14(3,17)10-16-20(18,19)13-6-5-12(9-15)11(2)8-13/h5-6,8,16-17H,4,7,10H2,1-3H3
InChIKeyDQWRTUNPIUWWOR-UHFFFAOYSA-N
XLogP1.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 103835403
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide (CID 106833366) is 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide is CCCC(C)(O)CNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide?
The InChIKey is DQWRTUNPIUWWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-7-14(3,17)10-16-20(18,19)13-6-5-12(9-15)11(2)8-13/h5-6,8,16-17H,4,7,10H2,1-3H3.
What are the key properties of 4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide?
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.70, 6 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-methylpentyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).