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

C25H20N2O4S2 — CID 155271560

IUPAC4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccccc2)c1
InChIInChI=1S/C25H20N2O4S2/c28-25(29)19-9-11-21(17-6-7-17)24(15-19)33(30,31)27-22-14-18(23-12-13-26-32-23)8-10-20(22)16-4-2-1-3-5-16/h1-5,8-15,17,27H,6-7H2,(H,28,29)
InChIKeyQKWTWNYZFFWEMU-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.85
Rot. Bonds7

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

4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271560) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271560
Molecular FormulaC25H20N2O4S2
Molecular Weight476.58 g/mol
Exact Mass476.09
IUPAC Name4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccccc2)c1
InChIInChI=1S/C25H20N2O4S2/c28-25(29)19-9-11-21(17-6-7-17)24(15-19)33(30,31)27-22-14-18(23-12-13-26-32-23)8-10-20(22)16-4-2-1-3-5-16/h1-5,8-15,17,27H,6-7H2,(H,28,29)
InChIKeyQKWTWNYZFFWEMU-UHFFFAOYSA-N
XLogP5.85
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.85
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-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (CID 155271560) is 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)ccc2-c2ccccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is QKWTWNYZFFWEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c28-25(29)19-9-11-21(17-6-7-17)24(15-19)33(30,31)27-22-14-18(23-12-13-26-32-23)8-10-20(22)16-4-2-1-3-5-16/h1-5,8-15,17,27H,6-7H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 476.58 g/mol, XLogP of 5.85, 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-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).