5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide

C13H17ClN2O3S — CID 65113139

IUPAC5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O3S/c1-3-13(17,4-2)9-16-20(18,19)12-7-11(14)6-5-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3
InChIKeyVXAUIUCURZTEIX-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.04
Rot. Bonds6

About 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide

5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide (PubChem CID 65113139) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
PubChem CID65113139
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H17ClN2O3S/c1-3-13(17,4-2)9-16-20(18,19)12-7-11(14)6-5-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3
InChIKeyVXAUIUCURZTEIX-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65113010
5-chloro-2-cyano-N-(3-ethyl-2-hydroxypentyl)benzenesulfonamide
CID 103835199
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553
5-chloro-2-cyano-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034730
5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103834427
5-chloro-2-cyano-N-(3,3-difluoro-2-hydroxypropyl)benzenesulfonamide
CID 103836888
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394
5-chloro-2-cyano-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126720
4-bromo-2-chloro-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65110641
5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255611

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide (CID 65113139) is 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide is CCC(O)(CC)CNS(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
The InChIKey is VXAUIUCURZTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-3-13(17,4-2)9-16-20(18,19)12-7-11(14)6-5-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3.
What are the key properties of 5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide?
5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.04, 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-ethyl-2-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 65113139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).