4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid

C28H24F3N3O5S — CID 118234672

IUPAC4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid
SMILESCNc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1C(=O)O
InChIInChI=1S/C28H24F3N3O5S/c1-32-24-14-21(12-13-23(24)27(35)36)40(37,38)34(16-17-6-10-20(11-7-17)39-28(29,30)31)26-25(18-8-9-18)22-5-3-2-4-19(22)15-33-26/h2-7,10-15,18,32H,8-9,16H2,1H3,(H,35,36)
InChIKeyQOLPYOXSCRRBSO-UHFFFAOYSA-N
MW571.58 g/mol
LogP6.15
Rot. Bonds9

About 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid (PubChem CID 118234672) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid
PubChem CID118234672
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Name4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid
SMILESCNc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1C(=O)O
InChIInChI=1S/C28H24F3N3O5S/c1-32-24-14-21(12-13-23(24)27(35)36)40(37,38)34(16-17-6-10-20(11-7-17)39-28(29,30)31)26-25(18-8-9-18)22-5-3-2-4-19(22)15-33-26/h2-7,10-15,18,32H,8-9,16H2,1H3,(H,35,36)
InChIKeyQOLPYOXSCRRBSO-UHFFFAOYSA-N
XLogP6.15
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid?
The IUPAC name of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid (CID 118234672) is 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid?
The canonical SMILES for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid is CNc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)ccc1C(=O)O.
What is the InChIKey of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid?
The InChIKey is QOLPYOXSCRRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-32-24-14-21(12-13-23(24)27(35)36)40(37,38)34(16-17-6-10-20(11-7-17)39-28(29,30)31)26-25(18-8-9-18)22-5-3-2-4-19(22)15-33-26/h2-7,10-15,18,32H,8-9,16H2,1H3,(H,35,36).
What are the key properties of 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid?
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid has a molecular weight of 571.58 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-(methylamino)benzoic acid is sourced from PubChem (CID 118234672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).