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

C25H19FN2O4S2 — CID 155279883

IUPAC4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C25H19FN2O4S2/c26-19-3-1-2-16(12-19)20-8-6-17(23-10-11-27-33-23)13-22(20)28-34(31,32)24-14-18(25(29)30)7-9-21(24)15-4-5-15/h1-3,6-15,28H,4-5H2,(H,29,30)
InChIKeySQTDFUUTUVEXQS-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.99
Rot. Bonds7

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

4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155279883) has the molecular formula C25H19FN2O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155279883
Molecular FormulaC25H19FN2O4S2
Molecular Weight494.57 g/mol
Exact Mass494.08
IUPAC Name4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C25H19FN2O4S2/c26-19-3-1-2-16(12-19)20-8-6-17(23-10-11-27-33-23)13-22(20)28-34(31,32)24-14-18(25(29)30)7-9-21(24)15-4-5-15/h1-3,6-15,28H,4-5H2,(H,29,30)
InChIKeySQTDFUUTUVEXQS-UHFFFAOYSA-N
XLogP5.99
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (CID 155279883) is 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2cccc(F)c2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is SQTDFUUTUVEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S2/c26-19-3-1-2-16(12-19)20-8-6-17(23-10-11-27-33-23)13-22(20)28-34(31,32)24-14-18(25(29)30)7-9-21(24)15-4-5-15/h1-3,6-15,28H,4-5H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 494.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155279883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).