4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid

C28H23F3N2O5S — CID 118234669

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C28H23F3N2O5S/c1-17-14-20(27(34)35)10-13-24(17)39(36,37)33(16-18-6-11-22(12-7-18)38-28(29,30)31)26-25(19-8-9-19)23-5-3-2-4-21(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3,(H,34,35)
InChIKeyBQXRJPCGDGMUFY-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.41
Rot. Bonds8

About 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid (PubChem CID 118234669) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid
PubChem CID118234669
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C28H23F3N2O5S/c1-17-14-20(27(34)35)10-13-24(17)39(36,37)33(16-18-6-11-22(12-7-18)38-28(29,30)31)26-25(19-8-9-19)23-5-3-2-4-21(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3,(H,34,35)
InChIKeyBQXRJPCGDGMUFY-UHFFFAOYSA-N
XLogP6.41
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid (CID 118234669) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid?
The InChIKey is BQXRJPCGDGMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S/c1-17-14-20(27(34)35)10-13-24(17)39(36,37)33(16-18-6-11-22(12-7-18)38-28(29,30)31)26-25(19-8-9-19)23-5-3-2-4-21(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3,(H,34,35).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid has a molecular weight of 556.56 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 118234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).