3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

C13H14N2O4S — CID 138045412

IUPAC3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NC2CC(C(=O)O)C2)c1C#N
InChIInChI=1S/C13H14N2O4S/c1-8-3-2-4-12(11(8)7-14)20(18,19)15-10-5-9(6-10)13(16)17/h2-4,9-10,15H,5-6H2,1H3,(H,16,17)
InChIKeyHBOAQFFBENLKEC-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.01
Rot. Bonds4

About 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid

3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 138045412) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID138045412
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NC2CC(C(=O)O)C2)c1C#N
InChIInChI=1S/C13H14N2O4S/c1-8-3-2-4-12(11(8)7-14)20(18,19)15-10-5-9(6-10)13(16)17/h2-4,9-10,15H,5-6H2,1H3,(H,16,17)
InChIKeyHBOAQFFBENLKEC-UHFFFAOYSA-N
XLogP1.01
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
2-cyano-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methylbenzenesulfonamide
CID 86797056
2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
CID 97245643
3-[(4-cyano-2-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045411
cis-(1R,3S)-3-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321633
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-chloro-2-cyanobenzenesulfonamide
CID 119967663
3-[(2-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042945
3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
CID 136557825
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120722480

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid (CID 138045412) is 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is Cc1cccc(S(=O)(=O)NC2CC(C(=O)O)C2)c1C#N.
What is the InChIKey of 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is HBOAQFFBENLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-3-2-4-12(11(8)7-14)20(18,19)15-10-5-9(6-10)13(16)17/h2-4,9-10,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138045412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).