methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate

C29H27ClN2O4S — CID 166443192

IUPACmethyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(C3CC3)c(C)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C29H27ClN2O4S/c1-18-4-6-20(7-5-18)17-32(37(34,35)24-13-10-22(11-14-24)29(33)36-3)28-25-16-23(30)12-15-26(25)31-19(2)27(28)21-8-9-21/h4-7,10-16,21H,8-9,17H2,1-3H3
InChIKeyGZHKRWLWZNVJEQ-UHFFFAOYSA-N
MW535.07 g/mol
LogP6.56
Rot. Bonds7

About methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate

methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate (PubChem CID 166443192) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
PubChem CID166443192
Molecular FormulaC29H27ClN2O4S
Molecular Weight535.07 g/mol
Exact Mass534.14
IUPAC Namemethyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(C3CC3)c(C)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C29H27ClN2O4S/c1-18-4-6-20(7-5-18)17-32(37(34,35)24-13-10-22(11-14-24)29(33)36-3)28-25-16-23(30)12-15-26(25)31-19(2)27(28)21-8-9-21/h4-7,10-16,21H,8-9,17H2,1-3H3
InChIKeyGZHKRWLWZNVJEQ-UHFFFAOYSA-N
XLogP6.56
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 132599363
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124
methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
CID 164677287
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 30304869

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate (CID 166443192) is methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(C3CC3)c(C)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The InChIKey is GZHKRWLWZNVJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-18-4-6-20(7-5-18)17-32(37(34,35)24-13-10-22(11-14-24)29(33)36-3)28-25-16-23(30)12-15-26(25)31-19(2)27(28)21-8-9-21/h4-7,10-16,21H,8-9,17H2,1-3H3.
What are the key properties of methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate has a molecular weight of 535.07 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 166443192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).