methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate

C37H36N2O4S — CID 132599363

IUPACmethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C37H36N2O4S/c1-26-17-19-27(20-18-26)25-39(44(41,42)31-23-21-30(22-24-31)37(40)43-2)36-32-15-9-10-16-33(32)38-35(29-13-7-4-8-14-29)34(36)28-11-5-3-6-12-28/h3,5-6,9-12,15-24,29H,4,7-8,13-14,25H2,1-2H3
InChIKeyDLIOIFVCGLGKJL-UHFFFAOYSA-N
MW604.77 g/mol
LogP8.44
Rot. Bonds8

About methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate

methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate (PubChem CID 132599363) has the molecular formula C37H36N2O4S and a molecular weight of 604.77 g/mol. Its IUPAC name is methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
PubChem CID132599363
Molecular FormulaC37H36N2O4S
Molecular Weight604.77 g/mol
Exact Mass604.24
IUPAC Namemethyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1
InChIInChI=1S/C37H36N2O4S/c1-26-17-19-27(20-18-26)25-39(44(41,42)31-23-21-30(22-24-31)37(40)43-2)36-32-15-9-10-16-33(32)38-35(29-13-7-4-8-14-29)34(36)28-11-5-3-6-12-28/h3,5-6,9-12,15-24,29H,4,7-8,13-14,25H2,1-2H3
InChIKeyDLIOIFVCGLGKJL-UHFFFAOYSA-N
XLogP8.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-(furan-2-ylmethyl)sulfamoyl]benzoate
CID 132599368
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CID 166443192
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
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methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100595567
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-cyclopentylbenzamide
CID 1108722
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161
methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
CID 3450897
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate (CID 132599363) is methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)c2c(-c3ccccc3)c(C3CCCCC3)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
The InChIKey is DLIOIFVCGLGKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O4S/c1-26-17-19-27(20-18-26)25-39(44(41,42)31-23-21-30(22-24-31)37(40)43-2)36-32-15-9-10-16-33(32)38-35(29-13-7-4-8-14-29)34(36)28-11-5-3-6-12-28/h3,5-6,9-12,15-24,29H,4,7-8,13-14,25H2,1-2H3.
What are the key properties of methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate?
methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate has a molecular weight of 604.77 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyclohexyl-3-phenylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 132599363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).