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

C24H21ClF2N2O6S — CID 167444897

IUPAC3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C24H21ClF2N2O6S/c1-12-18(11-28-35-12)17-7-20(21(8-19(17)25)34-15-9-24(26,27)10-15)29-36(32,33)22-6-14(23(30)31)4-5-16(22)13-2-3-13/h4-8,11,13,15,29H,2-3,9-10H2,1H3,(H,30,31)
InChIKeyRPHJRWZNELNWDP-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.86
Rot. Bonds8

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

3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444897) has the molecular formula C24H21ClF2N2O6S and a molecular weight of 538.96 g/mol. Its IUPAC name is 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444897
Molecular FormulaC24H21ClF2N2O6S
Molecular Weight538.96 g/mol
Exact Mass538.08
IUPAC Name3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C24H21ClF2N2O6S/c1-12-18(11-28-35-12)17-7-20(21(8-19(17)25)34-15-9-24(26,27)10-15)29-36(32,33)22-6-14(23(30)31)4-5-16(22)13-2-3-13/h4-8,11,13,15,29H,2-3,9-10H2,1H3,(H,30,31)
InChIKeyRPHJRWZNELNWDP-UHFFFAOYSA-N
XLogP5.86
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 167444931
CID 167444931
CID 167444996
CID 167444996
CID 167445029
CID 167445029
CID 167445038
CID 167445038
CID 167445054
CID 167445054
CID 169579408
CID 169579408
CID 169579540
CID 169579540
CID 172498741
CID 172498741
CID 172498742
CID 172498742
CID 167444922
CID 167444922
CID 167444927
CID 167444927
CID 167444955
CID 167444955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444897) is 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is RPHJRWZNELNWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O6S/c1-12-18(11-28-35-12)17-7-20(21(8-19(17)25)34-15-9-24(26,27)10-15)29-36(32,33)22-6-14(23(30)31)4-5-16(22)13-2-3-13/h4-8,11,13,15,29H,2-3,9-10H2,1H3,(H,30,31).
What are the key properties of 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 538.96 g/mol, XLogP of 5.86, 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-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).