sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C27H21ClN3NaO4S — CID 140629141

IUPACsodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3ccc(Cl)cc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H22ClN3O4S.Na/c1-17-24-6-4-3-5-20(24)15-29-26(17)31(36(34,35)23-11-8-18(9-12-23)27(32)33)16-22-13-19-7-10-21(28)14-25(19)30(22)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeyOWQXONDLNATBSC-UHFFFAOYSA-M
MW541.99 g/mol
LogP1.45
Rot. Bonds6

About sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 140629141) has the molecular formula C27H21ClN3NaO4S and a molecular weight of 541.99 g/mol. Its IUPAC name is sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID140629141
Molecular FormulaC27H21ClN3NaO4S
Molecular Weight541.99 g/mol
Exact Mass541.08
IUPAC Namesodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3ccc(Cl)cc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H22ClN3O4S.Na/c1-17-24-6-4-3-5-20(24)15-29-26(17)31(36(34,35)23-11-8-18(9-12-23)27(32)33)16-22-13-19-7-10-21(28)14-25(19)30(22)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeyOWQXONDLNATBSC-UHFFFAOYSA-M
XLogP1.45
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937475
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
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-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937433
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937551
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 140629141) is sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2cc3ccc(Cl)cc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is OWQXONDLNATBSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22ClN3O4S.Na/c1-17-24-6-4-3-5-20(24)15-29-26(17)31(36(34,35)23-11-8-18(9-12-23)27(32)33)16-22-13-19-7-10-21(28)14-25(19)30(22)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 541.99 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 140629141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).