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

C24H23FN2O5S2 — CID 167444859

IUPAC3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1
InChIInChI=1S/C24H23FN2O5S2/c25-19-13-21(32-16-3-1-2-4-16)20(12-18(19)22-9-10-26-33-22)27-34(30,31)23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29)
InChIKeyYXQJLCJWCVLHCE-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.65
Rot. Bonds8

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

3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444859) has the molecular formula C24H23FN2O5S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444859
Molecular FormulaC24H23FN2O5S2
Molecular Weight502.59 g/mol
Exact Mass502.10
IUPAC Name3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1
InChIInChI=1S/C24H23FN2O5S2/c25-19-13-21(32-16-3-1-2-4-16)20(12-18(19)22-9-10-26-33-22)27-34(30,31)23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29)
InChIKeyYXQJLCJWCVLHCE-UHFFFAOYSA-N
XLogP5.65
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444859) is 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(F)cc2OC2CCCC2)c1.
What is the InChIKey of 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is YXQJLCJWCVLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S2/c25-19-13-21(32-16-3-1-2-4-16)20(12-18(19)22-9-10-26-33-22)27-34(30,31)23-11-15(24(28)29)7-8-17(23)14-5-6-14/h7-14,16,27H,1-6H2,(H,28,29).
What are the key properties of 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 502.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopentyloxy-4-fluoro-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).