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

C27H21F3N2O5S — CID 66548125

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
InChIKeyCWEFDWIKLABKBX-UHFFFAOYSA-N
MW542.54 g/mol
LogP6.10
Rot. Bonds8

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

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66548125) has the molecular formula C27H21F3N2O5S and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66548125
Molecular FormulaC27H21F3N2O5S
Molecular Weight542.54 g/mol
Exact Mass542.11
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
InChIKeyCWEFDWIKLABKBX-UHFFFAOYSA-N
XLogP6.10
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 56.10
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]benzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (CID 66548125) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is CWEFDWIKLABKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 542.54 g/mol, XLogP of 6.10, 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]benzoic acid is sourced from PubChem (CID 66548125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).