3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C21H17ClF2N2O5S — CID 167444832

IUPAC3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C21H17ClF2N2O5S/c22-16-7-18(31-14-8-21(23,24)9-14)17(5-13(16)10-25)26-32(29,30)19-6-12(20(27)28)3-4-15(19)11-1-2-11/h3-7,11,14,26H,1-2,8-9H2,(H,27,28)
InChIKeyBLYZVCOXEQICQB-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.76
Rot. Bonds7

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

3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444832) has the molecular formula C21H17ClF2N2O5S and a molecular weight of 482.89 g/mol. Its IUPAC name is 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444832
Molecular FormulaC21H17ClF2N2O5S
Molecular Weight482.89 g/mol
Exact Mass482.05
IUPAC Name3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl
InChIInChI=1S/C21H17ClF2N2O5S/c22-16-7-18(31-14-8-21(23,24)9-14)17(5-13(16)10-25)26-32(29,30)19-6-12(20(27)28)3-4-15(19)11-1-2-11/h3-7,11,14,26H,1-2,8-9H2,(H,27,28)
InChIKeyBLYZVCOXEQICQB-UHFFFAOYSA-N
XLogP4.76
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.76
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-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444832) is 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(OC2CC(F)(F)C2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is BLYZVCOXEQICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O5S/c22-16-7-18(31-14-8-21(23,24)9-14)17(5-13(16)10-25)26-32(29,30)19-6-12(20(27)28)3-4-15(19)11-1-2-11/h3-7,11,14,26H,1-2,8-9H2,(H,27,28).
What are the key properties of 3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-cyano-2-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 482.89 g/mol, XLogP of 4.76, 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-(3,3-difluorocyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).