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

C24H18FN3O4S2 — CID 155271433

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-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-c2ccccn2)c1
InChIInChI=1S/C24H18FN3O4S2/c25-19-12-18(20-3-1-2-9-26-20)21(13-17(19)22-8-10-27-33-22)28-34(31,32)23-11-15(24(29)30)6-7-16(23)14-4-5-14/h1-3,6-14,28H,4-5H2,(H,29,30)
InChIKeyCWFBRGRBYZIEDS-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.39
Rot. Bonds7

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

4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271433) has the molecular formula C24H18FN3O4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271433
Molecular FormulaC24H18FN3O4S2
Molecular Weight495.56 g/mol
Exact Mass495.07
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-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-c2ccccn2)c1
InChIInChI=1S/C24H18FN3O4S2/c25-19-12-18(20-3-1-2-9-26-20)21(13-17(19)22-8-10-27-33-22)28-34(31,32)23-11-15(24(29)30)6-7-16(23)14-4-5-14/h1-3,6-14,28H,4-5H2,(H,29,30)
InChIKeyCWFBRGRBYZIEDS-UHFFFAOYSA-N
XLogP5.39
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid (CID 155271433) is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-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-c2ccccn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is CWFBRGRBYZIEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S2/c25-19-12-18(20-3-1-2-9-26-20)21(13-17(19)22-8-10-27-33-22)28-34(31,32)23-11-15(24(29)30)6-7-16(23)14-4-5-14/h1-3,6-14,28H,4-5H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 495.56 g/mol, XLogP of 5.39, 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-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).