4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C28H23F3N2O4S — CID 66548298

IUPAC4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H23F3N2O4S/c1-17-23-5-3-2-4-20(23)15-32-26(17)33(38(36,37)22-11-7-19(8-12-22)27(34)35)16-18-6-13-24(25(29)14-18)28(30,31)21-9-10-21/h2-8,11-15,21H,9-10,16H2,1H3,(H,34,35)
InChIKeyWBOQRYAJUUACNW-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.28
Rot. Bonds8

About 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 66548298) has the molecular formula C28H23F3N2O4S and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID66548298
Molecular FormulaC28H23F3N2O4S
Molecular Weight540.56 g/mol
Exact Mass540.13
IUPAC Name4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H23F3N2O4S/c1-17-23-5-3-2-4-20(23)15-32-26(17)33(38(36,37)22-11-7-19(8-12-22)27(34)35)16-18-6-13-24(25(29)14-18)28(30,31)21-9-10-21/h2-8,11-15,21H,9-10,16H2,1H3,(H,34,35)
InChIKeyWBOQRYAJUUACNW-UHFFFAOYSA-N
XLogP6.28
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 66548298) is 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is WBOQRYAJUUACNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4S/c1-17-23-5-3-2-4-20(23)15-32-26(17)33(38(36,37)22-11-7-19(8-12-22)27(34)35)16-18-6-13-24(25(29)14-18)28(30,31)21-9-10-21/h2-8,11-15,21H,9-10,16H2,1H3,(H,34,35).
What are the key properties of 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 540.56 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).