3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid

C13H16N2O4S — CID 75496514

IUPAC3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-9(2)12(7-13(16)17)15-20(18,19)11-5-3-4-10(6-11)8-14/h3-6,9,12,15H,7H2,1-2H3,(H,16,17)
InChIKeyLLDJHMCXSMXBKR-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.34
Rot. Bonds6

About 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid

3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 75496514) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID75496514
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-9(2)12(7-13(16)17)15-20(18,19)11-5-3-4-10(6-11)8-14/h3-6,9,12,15H,7H2,1-2H3,(H,16,17)
InChIKeyLLDJHMCXSMXBKR-UHFFFAOYSA-N
XLogP1.34
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
3-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270415
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
CID 124588327
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-[(3-cyanophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 115581954

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid (CID 75496514) is 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is LLDJHMCXSMXBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)12(7-13(16)17)15-20(18,19)11-5-3-4-10(6-11)8-14/h3-6,9,12,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 75496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).