dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate

C27H27ClN2O9S — CID 43889467

IUPACdimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C27H27ClN2O9S/c1-36-23-13-21(25(31)29-20-11-17(26(32)38-3)10-18(12-20)27(33)39-4)22(14-24(23)37-2)30(40(5,34)35)15-16-6-8-19(28)9-7-16/h6-14H,15H2,1-5H3,(H,29,31)
InChIKeyLXSHFHPFUUFNBX-UHFFFAOYSA-N
MW591.04 g/mol
LogP4.15
Rot. Bonds10

About dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43889467) has the molecular formula C27H27ClN2O9S and a molecular weight of 591.04 g/mol. Its IUPAC name is dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID43889467
Molecular FormulaC27H27ClN2O9S
Molecular Weight591.04 g/mol
Exact Mass590.11
IUPAC Namedimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C27H27ClN2O9S/c1-36-23-13-21(25(31)29-20-11-17(26(32)38-3)10-18(12-20)27(33)39-4)22(14-24(23)37-2)30(40(5,34)35)15-16-6-8-19(28)9-7-16/h6-14H,15H2,1-5H3,(H,29,31)
InChIKeyLXSHFHPFUUFNBX-UHFFFAOYSA-N
XLogP4.15
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.04
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436
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
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
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 30151461
N-(4-ethylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152029
N-(3-chloro-4-methoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152157

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate (CID 43889467) is dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is LXSHFHPFUUFNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O9S/c1-36-23-13-21(25(31)29-20-11-17(26(32)38-3)10-18(12-20)27(33)39-4)22(14-24(23)37-2)30(40(5,34)35)15-16-6-8-19(28)9-7-16/h6-14H,15H2,1-5H3,(H,29,31).
What are the key properties of dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 591.04 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43889467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).