4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide

C13H18N2O3S — CID 25263444

IUPAC4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3S/c1-3-10(2)13(9-16)15-19(17,18)12-6-4-11(8-14)5-7-12/h4-7,10,13,15-16H,3,9H2,1-2H3/t10-,13+/m0/s1
InChIKeyYZUXEUMOSYLXGH-GXFFZTMASA-N
MW282.37 g/mol
LogP1.24
Rot. Bonds6

About 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide

4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide (PubChem CID 25263444) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
PubChem CID25263444
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3S/c1-3-10(2)13(9-16)15-19(17,18)12-6-4-11(8-14)5-7-12/h4-7,10,13,15-16H,3,9H2,1-2H3/t10-,13+/m0/s1
InChIKeyYZUXEUMOSYLXGH-GXFFZTMASA-N
XLogP1.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide (CID 25263444) is 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide is CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is YZUXEUMOSYLXGH-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-10(2)13(9-16)15-19(17,18)12-6-4-11(8-14)5-7-12/h4-7,10,13,15-16H,3,9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide?
4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 25263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).