5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

C12H15ClN2O3S — CID 79255611

IUPAC5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O3S/c1-8(2)11(7-16)15-19(17,18)12-5-10(13)4-3-9(12)6-14/h3-5,8,11,15-16H,7H2,1-2H3/t11-/m1/s1
InChIKeyUTVKPCWVMKIRHF-LLVKDONJSA-N
MW302.78 g/mol
LogP1.51
Rot. Bonds5

About 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (PubChem CID 79255611) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
PubChem CID79255611
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O3S/c1-8(2)11(7-16)15-19(17,18)12-5-10(13)4-3-9(12)6-14/h3-5,8,11,15-16H,7H2,1-2H3/t11-/m1/s1
InChIKeyUTVKPCWVMKIRHF-LLVKDONJSA-N
XLogP1.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
5-chloro-2-cyano-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034730
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317
5-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 82846463
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
5-chloro-2-cyano-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103834427
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
5-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71911226
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
5-chloro-2-cyano-N-(3-ethyl-2-hydroxypentyl)benzenesulfonamide
CID 103835199
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (CID 79255611) is 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is CC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is UTVKPCWVMKIRHF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-8(2)11(7-16)15-19(17,18)12-5-10(13)4-3-9(12)6-14/h3-5,8,11,15-16H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of 5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.51, 5 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-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 79255611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).