1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid

C11H10N2O4S2 — CID 156742295

IUPAC1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(S)cc2)c1C(=O)O
InChIInChI=1S/C11H10N2O4S2/c12-19(16,17)13-6-5-9(10(13)11(14)15)7-1-3-8(18)4-2-7/h1-6,18H,(H,14,15)(H2,12,16,17)
InChIKeyXEPQSSOFPLOWJZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.19
Rot. Bonds3

About 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid

1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid (PubChem CID 156742295) has the molecular formula C11H10N2O4S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid
PubChem CID156742295
Molecular FormulaC11H10N2O4S2
Molecular Weight298.35 g/mol
Exact Mass298.01
IUPAC Name1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid
SMILESNS(=O)(=O)n1ccc(-c2ccc(S)cc2)c1C(=O)O
InChIInChI=1S/C11H10N2O4S2/c12-19(16,17)13-6-5-9(10(13)11(14)15)7-1-3-8(18)4-2-7/h1-6,18H,(H,14,15)(H2,12,16,17)
InChIKeyXEPQSSOFPLOWJZ-UHFFFAOYSA-N
XLogP1.19
TPSA102.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid (CID 156742295) is 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid is NS(=O)(=O)n1ccc(-c2ccc(S)cc2)c1C(=O)O.
What is the InChIKey of 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is XEPQSSOFPLOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S2/c12-19(16,17)13-6-5-9(10(13)11(14)15)7-1-3-8(18)4-2-7/h1-6,18H,(H,14,15)(H2,12,16,17).
What are the key properties of 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid?
1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 156742295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).