4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid

C28H25F3N2O5S — CID 66548122

IUPAC4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H25F3N2O5S/c1-18-24-7-5-4-6-21(24)16-32-25(18)33(39(36,37)23-14-10-20(11-15-23)26(34)35)17-19-8-12-22(13-9-19)27(2,38-3)28(29,30)31/h4-16H,17H2,1-3H3,(H,34,35)
InChIKeyPEWGGUSEAWMCQM-UHFFFAOYSA-N
MW558.58 g/mol
LogP6.06
Rot. Bonds8

About 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid

4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66548122) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66548122
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Name4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H25F3N2O5S/c1-18-24-7-5-4-6-21(24)16-32-25(18)33(39(36,37)23-14-10-20(11-15-23)26(34)35)17-19-8-12-22(13-9-19)27(2,38-3)28(29,30)31/h4-16H,17H2,1-3H3,(H,34,35)
InChIKeyPEWGGUSEAWMCQM-UHFFFAOYSA-N
XLogP6.06
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

Elismetrep
CID 66548125
4-{[(4-Tert-butylphenyl)methyl][3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 49784028
4-(N-Benzyl-N-(3-methyl-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 49783548
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[4-(1-methylcyclopropyl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784334
4-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]({[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl})sulfamoyl}benzoic acid
CID 49784335
4-{Benzyl[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 66601076
4-[[4-Methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 88923648
4-[[3-Chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 66548124
4-[[4-[Difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937525
Sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937526
Sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937548
4-({(4-Cyclopropylisoquinolin-3-yl)[4-(trifluoromethoxy) benzyl]amino}sulfonyl)-3-methylbenzoic acid
CID 118234669

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid (CID 66548122) is 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid is COC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is PEWGGUSEAWMCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-18-24-7-5-4-6-21(24)16-32-25(18)33(39(36,37)23-14-10-20(11-15-23)26(34)35)17-19-8-12-22(13-9-19)27(2,38-3)28(29,30)31/h4-16H,17H2,1-3H3,(H,34,35).
What are the key properties of 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 558.58 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66548122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).