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

C27H20N3NaO4S — CID 91937478

IUPACsodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H21N3O4S.Na/c1-18-24-8-4-2-7-22(24)16-29-26(18)30(17-19-14-21-6-3-5-9-25(21)28-15-19)35(33,34)23-12-10-20(11-13-23)27(31)32;/h2-16H,17H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyWLRWXHUCRQDGET-UHFFFAOYSA-M
MW505.53 g/mol
LogP0.85
Rot. Bonds6

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

sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 91937478) has the molecular formula C27H20N3NaO4S and a molecular weight of 505.53 g/mol. Its IUPAC name is sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
PubChem CID91937478
Molecular FormulaC27H20N3NaO4S
Molecular Weight505.53 g/mol
Exact Mass505.11
IUPAC Namesodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H21N3O4S.Na/c1-18-24-8-4-2-7-22(24)16-29-26(18)30(17-19-14-21-6-3-5-9-25(21)28-15-19)35(33,34)23-12-10-20(11-13-23)27(31)32;/h2-16H,17H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyWLRWXHUCRQDGET-UHFFFAOYSA-M
XLogP0.85
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
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
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937551
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
N,4-dimethyl-N-(quinolin-3-ylmethyl)benzenesulfonamide
CID 110733912
4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937475
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate (CID 91937478) is sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate is Cc1c(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate?
The InChIKey is WLRWXHUCRQDGET-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21N3O4S.Na/c1-18-24-8-4-2-7-22(24)16-29-26(18)30(17-19-14-21-6-3-5-9-25(21)28-15-19)35(33,34)23-12-10-20(11-13-23)27(31)32;/h2-16H,17H2,1H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate?
sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 505.53 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 91937478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).