methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate

C25H25ClN2O7S — CID 43889436

IUPACmethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O7S/c1-33-22-13-20(24(29)27-19-11-7-17(8-12-19)25(30)35-3)21(14-23(22)34-2)28(36(4,31)32)15-16-5-9-18(26)10-6-16/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyUYQJSLOLSMRCMI-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.36
Rot. Bonds9

About methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate

methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate (PubChem CID 43889436) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
PubChem CID43889436
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O7S/c1-33-22-13-20(24(29)27-19-11-7-17(8-12-19)25(30)35-3)21(14-23(22)34-2)28(36(4,31)32)15-16-5-9-18(26)10-6-16/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyUYQJSLOLSMRCMI-UHFFFAOYSA-N
XLogP4.36
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
CID 43889467
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
CID 43889432
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-difluorophenyl)-4,5-dimethoxybenzamide
CID 30151585
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethoxyphenyl)-4,5-dimethoxybenzamide
CID 30151606
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclopentyl-4,5-dimethoxybenzamide
CID 30151370
N-(4-ethylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152029
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 30151642
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
N-(4-acetamidophenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152189
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 30151461

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate (CID 43889436) is methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate?
The InChIKey is UYQJSLOLSMRCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-33-22-13-20(24(29)27-19-11-7-17(8-12-19)25(30)35-3)21(14-23(22)34-2)28(36(4,31)32)15-16-5-9-18(26)10-6-16/h5-14H,15H2,1-4H3,(H,27,29).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate has a molecular weight of 533.00 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate is sourced from PubChem (CID 43889436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).