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

C23H21N5O4S — CID 155271277

IUPAC4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1ncnc1-c1ccc(-n2cccc2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H21N5O4S/c1-27-22(24-14-25-27)16-7-9-20(28-10-2-3-11-28)19(12-16)26-33(31,32)21-13-17(23(29)30)6-8-18(21)15-4-5-15/h2-3,6-15,26H,4-5H2,1H3,(H,29,30)
InChIKeyKGJFQHFXHUDTHX-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.65
Rot. Bonds7

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

4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271277) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155271277
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCn1ncnc1-c1ccc(-n2cccc2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H21N5O4S/c1-27-22(24-14-25-27)16-7-9-20(28-10-2-3-11-28)19(12-16)26-33(31,32)21-13-17(23(29)30)6-8-18(21)15-4-5-15/h2-3,6-15,26H,4-5H2,1H3,(H,29,30)
InChIKeyKGJFQHFXHUDTHX-UHFFFAOYSA-N
XLogP3.65
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.65
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-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (CID 155271277) is 4-cyclopropyl-3-[[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-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is Cn1ncnc1-c1ccc(-n2cccc2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is KGJFQHFXHUDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-27-22(24-14-25-27)16-7-9-20(28-10-2-3-11-28)19(12-16)26-33(31,32)21-13-17(23(29)30)6-8-18(21)15-4-5-15/h2-3,6-15,26H,4-5H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 463.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).