3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C22H18ClF3N2O5S — CID 167444880

IUPAC3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H18ClF3N2O5S/c23-17-9-19(33-15-7-14(8-15)22(24,25)26)18(5-13(17)10-27)28-34(31,32)20-6-12(21(29)30)3-4-16(20)11-1-2-11/h3-6,9,11,14-15,28H,1-2,7-8H2,(H,29,30)
InChIKeyLNRQHTLHLKLYLK-UHFFFAOYSA-N
MW514.91 g/mol
LogP5.31
Rot. Bonds7

About 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444880) has the molecular formula C22H18ClF3N2O5S and a molecular weight of 514.91 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444880
Molecular FormulaC22H18ClF3N2O5S
Molecular Weight514.91 g/mol
Exact Mass514.06
IUPAC Name3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H18ClF3N2O5S/c23-17-9-19(33-15-7-14(8-15)22(24,25)26)18(5-13(17)10-27)28-34(31,32)20-6-12(21(29)30)3-4-16(20)11-1-2-11/h3-6,9,11,14-15,28H,1-2,7-8H2,(H,29,30)
InChIKeyLNRQHTLHLKLYLK-UHFFFAOYSA-N
XLogP5.31
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444880) is 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is LNRQHTLHLKLYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O5S/c23-17-9-19(33-15-7-14(8-15)22(24,25)26)18(5-13(17)10-27)28-34(31,32)20-6-12(21(29)30)3-4-16(20)11-1-2-11/h3-6,9,11,14-15,28H,1-2,7-8H2,(H,29,30).
What are the key properties of 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 514.91 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-cyano-2-[3-(trifluoromethyl)cyclobutyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).