4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid

C12H14N2O4S — CID 80540461

IUPAC4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(12(15)16)5-6-14-19(17,18)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyPVELLCQFRBJJDB-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.95
Rot. Bonds6

About 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid

4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540461) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540461
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-9(12(15)16)5-6-14-19(17,18)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,5-6H2,1H3,(H,15,16)
InChIKeyPVELLCQFRBJJDB-UHFFFAOYSA-N
XLogP0.95
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyanophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 115581954
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
2-[(3-cyanophenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 115569559
4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540461) is 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is PVELLCQFRBJJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(12(15)16)5-6-14-19(17,18)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).