4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

C23H20FN5O4S — CID 155271577

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1ncnc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C23H20FN5O4S/c1-28-22(25-13-26-28)17-11-19(20(12-18(17)24)29-8-2-3-9-29)27-34(32,33)21-10-15(23(30)31)6-7-16(21)14-4-5-14/h2-3,6-14,27H,4-5H2,1H3,(H,30,31)
InChIKeyZHXMQEPLSHWKSU-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.79
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271577) has the molecular formula C23H20FN5O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155271577
Molecular FormulaC23H20FN5O4S
Molecular Weight481.51 g/mol
Exact Mass481.12
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1ncnc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C23H20FN5O4S/c1-28-22(25-13-26-28)17-11-19(20(12-18(17)24)29-8-2-3-9-29)27-34(32,33)21-10-15(23(30)31)6-7-16(21)14-4-5-14/h2-3,6-14,27H,4-5H2,1H3,(H,30,31)
InChIKeyZHXMQEPLSHWKSU-UHFFFAOYSA-N
XLogP3.79
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (CID 155271577) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is Cn1ncnc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is ZHXMQEPLSHWKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S/c1-28-22(25-13-26-28)17-11-19(20(12-18(17)24)29-8-2-3-9-29)27-34(32,33)21-10-15(23(30)31)6-7-16(21)14-4-5-14/h2-3,6-14,27H,4-5H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).