4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid

C13H16N2O4S — CID 80540330

IUPAC4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-10(13(16)17)7-9-15-20(18,19)12-4-2-11(3-5-12)6-8-14/h2-5,10,15H,6-7,9H2,1H3,(H,16,17)
InChIKeyKELIPQNRPMWHDO-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.14
Rot. Bonds7

About 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid

4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540330) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
PubChem CID80540330
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-10(13(16)17)7-9-15-20(18,19)12-4-2-11(3-5-12)6-8-14/h2-5,10,15H,6-7,9H2,1H3,(H,16,17)
InChIKeyKELIPQNRPMWHDO-UHFFFAOYSA-N
XLogP1.14
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid (CID 80540330) is 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid?
The InChIKey is KELIPQNRPMWHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10(13(16)17)7-9-15-20(18,19)12-4-2-11(3-5-12)6-8-14/h2-5,10,15H,6-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid?
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).