4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

C14H14N2O4S — CID 79191303

IUPAC4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H14N2O4S/c1-9-2-3-10(8-15)6-13(9)21(19,20)16-12-5-4-11(7-12)14(17)18/h2-6,11-12,16H,7H2,1H3,(H,17,18)
InChIKeyGGSQBOCITWEYSO-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.17
Rot. Bonds4

About 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191303) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191303
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H14N2O4S/c1-9-2-3-10(8-15)6-13(9)21(19,20)16-12-5-4-11(7-12)14(17)18/h2-6,11-12,16H,7H2,1H3,(H,17,18)
InChIKeyGGSQBOCITWEYSO-UHFFFAOYSA-N
XLogP1.17
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (CID 79191303) is 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is Cc1ccc(C#N)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GGSQBOCITWEYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-2-3-10(8-15)6-13(9)21(19,20)16-12-5-4-11(7-12)14(17)18/h2-6,11-12,16H,7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).