3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C23H19ClF2N2O5S2 — CID 167445054

IUPAC3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C23H19ClF2N2O5S2/c24-17-9-19(33-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-34-20)28-35(31,32)21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30)
InChIKeyMZBODZHFPNHSSC-UHFFFAOYSA-N
MW541.00 g/mol
LogP6.02
Rot. Bonds8

About 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167445054) has the molecular formula C23H19ClF2N2O5S2 and a molecular weight of 541.00 g/mol. Its IUPAC name is 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167445054
Molecular FormulaC23H19ClF2N2O5S2
Molecular Weight541.00 g/mol
Exact Mass540.04
IUPAC Name3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C23H19ClF2N2O5S2/c24-17-9-19(33-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-34-20)28-35(31,32)21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30)
InChIKeyMZBODZHFPNHSSC-UHFFFAOYSA-N
XLogP6.02
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167445054) is 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1.
What is the InChIKey of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is MZBODZHFPNHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O5S2/c24-17-9-19(33-14-10-23(25,26)11-14)18(8-16(17)20-5-6-27-34-20)28-35(31,32)21-7-13(22(29)30)3-4-15(21)12-1-2-12/h3-9,12,14,28H,1-2,10-11H2,(H,29,30).
What are the key properties of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 541.00 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).