4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid

C23H18FN3O4S2 — CID 155271640

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C23H18FN3O4S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-32-21)26-33(30,31)22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29)
InChIKeyDKCMGBOXNFWHRV-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.12
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271640) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271640
Molecular FormulaC23H18FN3O4S2
Molecular Weight483.55 g/mol
Exact Mass483.07
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C23H18FN3O4S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-32-21)26-33(30,31)22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29)
InChIKeyDKCMGBOXNFWHRV-UHFFFAOYSA-N
XLogP5.12
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (CID 155271640) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is DKCMGBOXNFWHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c24-18-13-20(27-9-1-2-10-27)19(12-17(18)21-7-8-25-32-21)26-33(30,31)22-11-15(23(28)29)5-6-16(22)14-3-4-14/h1-2,5-14,26H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).