4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid

C13H16N2O4S — CID 106831543

IUPAC4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(C)CCCC(=O)O)ccc1C#N
InChIInChI=1S/C13H16N2O4S/c1-10-8-12(6-5-11(10)9-14)20(18,19)15(2)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeySVLQXMNUPSZOFO-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.35
Rot. Bonds6

About 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid

4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 106831543) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
PubChem CID106831543
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(C)CCCC(=O)O)ccc1C#N
InChIInChI=1S/C13H16N2O4S/c1-10-8-12(6-5-11(10)9-14)20(18,19)15(2)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeySVLQXMNUPSZOFO-UHFFFAOYSA-N
XLogP1.35
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106833221
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
CID 106831548
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
4-cyano-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 106833025

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid (CID 106831543) is 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid is Cc1cc(S(=O)(=O)N(C)CCCC(=O)O)ccc1C#N.
What is the InChIKey of 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is SVLQXMNUPSZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10-8-12(6-5-11(10)9-14)20(18,19)15(2)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 106831543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).