3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C20H14FN3O4S2 — CID 155271606

IUPAC3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F
InChIInChI=1S/C20H14FN3O4S2/c21-16-9-15(19-23-5-6-29-19)17(7-13(16)10-22)24-30(27,28)18-8-12(20(25)26)3-4-14(18)11-1-2-11/h3-9,11,24H,1-2H2,(H,25,26)
InChIKeyGFQWWGGCSWYJGT-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.20
Rot. Bonds6

About 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271606) has the molecular formula C20H14FN3O4S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271606
Molecular FormulaC20H14FN3O4S2
Molecular Weight443.48 g/mol
Exact Mass443.04
IUPAC Name3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F
InChIInChI=1S/C20H14FN3O4S2/c21-16-9-15(19-23-5-6-29-19)17(7-13(16)10-22)24-30(27,28)18-8-12(20(25)26)3-4-14(18)11-1-2-11/h3-9,11,24H,1-2H2,(H,25,26)
InChIKeyGFQWWGGCSWYJGT-UHFFFAOYSA-N
XLogP4.20
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271606) is 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2nccs2)cc1F.
What is the InChIKey of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is GFQWWGGCSWYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S2/c21-16-9-15(19-23-5-6-29-19)17(7-13(16)10-22)24-30(27,28)18-8-12(20(25)26)3-4-14(18)11-1-2-11/h3-9,11,24H,1-2H2,(H,25,26).
What are the key properties of 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).