5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide

C13H17ClN2O3S — CID 103834427

IUPAC5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O3S/c1-9(2)5-12(17)8-16-20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3
InChIKeyWLJCXVBEUIYEJJ-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.90
Rot. Bonds6

About 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide

5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide (PubChem CID 103834427) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
PubChem CID103834427
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(C)CC(O)CNS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O3S/c1-9(2)5-12(17)8-16-20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3
InChIKeyWLJCXVBEUIYEJJ-UHFFFAOYSA-N
XLogP1.90
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-cyano-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034730
2-amino-5-chloro-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 107150851
5-chloro-2-cyano-N-(3-ethyl-2-hydroxypentyl)benzenesulfonamide
CID 103835199
5-chloro-2-cyano-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 103836888
2-amino-4-chloro-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 107150822
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65113139
5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255611
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide (CID 103834427) is 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide is CC(C)CC(O)CNS(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide?
The InChIKey is WLJCXVBEUIYEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9(2)5-12(17)8-16-20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,9,12,16-17H,5,8H2,1-2H3.
What are the key properties of 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide?
5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 103834427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).