sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C24H19N2NaO4S — CID 91937401

IUPACsodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C24H20N2O4S.Na/c1-17-22-10-6-5-9-20(22)15-25-23(17)26(16-18-7-3-2-4-8-18)31(29,30)21-13-11-19(12-14-21)24(27)28;/h2-15H,16H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyFUGRKQZUJREPIE-UHFFFAOYSA-M
MW454.48 g/mol
LogP0.31
Rot. Bonds6

About sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937401) has the molecular formula C24H19N2NaO4S and a molecular weight of 454.48 g/mol. Its IUPAC name is sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937401
Molecular FormulaC24H19N2NaO4S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Namesodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C24H20N2O4S.Na/c1-17-22-10-6-5-9-20(22)15-25-23(17)26(16-18-7-3-2-4-8-18)31(29,30)21-13-11-19(12-14-21)24(27)28;/h2-15H,16H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyFUGRKQZUJREPIE-UHFFFAOYSA-M
XLogP0.31
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
CID 91937478
sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937416
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 140629141
4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937433
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937475
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937551
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124

Frequently Asked Questions

What is the IUPAC name of sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937401) is sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is FUGRKQZUJREPIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N2O4S.Na/c1-17-22-10-6-5-9-20(22)15-25-23(17)26(16-18-7-3-2-4-8-18)31(29,30)21-13-11-19(12-14-21)24(27)28;/h2-15H,16H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 454.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).