4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid

C13H16N2O5S — CID 106831575

IUPAC4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C#N)c(C)c1)CC(=O)O
InChIInChI=1S/C13H16N2O5S/c1-9-5-12(4-3-10(9)7-14)21(18,19)15-8-11(20-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyMJYDJFNWNSPBKS-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.63
Rot. Bonds7

About 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid

4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid (PubChem CID 106831575) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
PubChem CID106831575
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C#N)c(C)c1)CC(=O)O
InChIInChI=1S/C13H16N2O5S/c1-9-5-12(4-3-10(9)7-14)21(18,19)15-8-11(20-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyMJYDJFNWNSPBKS-UHFFFAOYSA-N
XLogP0.63
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(3,3-difluoro-2-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106833452
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 103153533
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
CID 103153828
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid (CID 106831575) is 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid is COC(CNS(=O)(=O)c1ccc(C#N)c(C)c1)CC(=O)O.
What is the InChIKey of 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid?
The InChIKey is MJYDJFNWNSPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9-5-12(4-3-10(9)7-14)21(18,19)15-8-11(20-2)6-13(16)17/h3-5,11,15H,6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid?
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 106831575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).