2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide

C12H15ClN2O3S — CID 80704020

IUPAC2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
SMILESCC(CCCO)NS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-9(3-2-6-16)15-19(17,18)12-7-10(8-14)4-5-11(12)13/h4-5,7,9,15-16H,2-3,6H2,1H3
InChIKeyKOYRJIKVOAOJEF-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.65
Rot. Bonds6

About 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide

2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide (PubChem CID 80704020) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
PubChem CID80704020
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
SMILESCC(CCCO)NS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-9(3-2-6-16)15-19(17,18)12-7-10(8-14)4-5-11(12)13/h4-5,7,9,15-16H,2-3,6H2,1H3
InChIKeyKOYRJIKVOAOJEF-UHFFFAOYSA-N
XLogP1.65
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-5-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868959
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 104918937
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
5-amino-2-chloro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176400
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-(1-cyclopentylethyl)benzenesulfonamide
CID 80703898
2-chloro-5-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide (CID 80704020) is 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide is CC(CCCO)NS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide?
The InChIKey is KOYRJIKVOAOJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9(3-2-6-16)15-19(17,18)12-7-10(8-14)4-5-11(12)13/h4-5,7,9,15-16H,2-3,6H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide?
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80704020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).