2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C13H16N2O4S — CID 43468041

IUPAC2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)10-6-4-9(8-14)5-7-10/h4-7,11,15H,1-3H3,(H,16,17)
InChIKeyXIQPSMGRTCLZND-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.34
Rot. Bonds4

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

2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 43468041) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID43468041
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)10-6-4-9(8-14)5-7-10/h4-7,11,15H,1-3H3,(H,16,17)
InChIKeyXIQPSMGRTCLZND-UHFFFAOYSA-N
XLogP1.34
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

Analyze 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid
CID 146128500

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 43468041) is 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XIQPSMGRTCLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)10-6-4-9(8-14)5-7-10/h4-7,11,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).