methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate

C22H18Cl2N2O5S — CID 46770674

IUPACmethyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)ccc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c1-13-3-7-16(8-4-13)32(29,30)26-20-10-5-14(11-19(20)24)21(27)25-15-6-9-18(23)17(12-15)22(28)31-2/h3-12,26H,1-2H3,(H,25,27)
InChIKeyJSJVAUZMSJHERD-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.14
Rot. Bonds6

About methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate

methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate (PubChem CID 46770674) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
PubChem CID46770674
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Namemethyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)ccc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c1-13-3-7-16(8-4-13)32(29,30)26-20-10-5-14(11-19(20)24)21(27)25-15-6-9-18(23)17(12-15)22(28)31-2/h3-12,26H,1-2H3,(H,25,27)
InChIKeyJSJVAUZMSJHERD-UHFFFAOYSA-N
XLogP5.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate with MolForge

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Related Compounds

3,4-dichloro-N-[4-methoxy-3-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 18626096
methyl 4-[[2-chloro-5-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 92681606
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99954541
3-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92677651
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43907992
3-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43909558
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240
dimethyl 2-[[4-(benzenesulfonamido)-3-chlorobenzoyl]amino]benzene-1,4-dicarboxylate
CID 92674919
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
N-(2-chloro-4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 26637724
4-chloro-N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 11839556
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28567614

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate (CID 46770674) is methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate is COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate?
The InChIKey is JSJVAUZMSJHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c1-13-3-7-16(8-4-13)32(29,30)26-20-10-5-14(11-19(20)24)21(27)25-15-6-9-18(23)17(12-15)22(28)31-2/h3-12,26H,1-2H3,(H,25,27).
What are the key properties of methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate?
methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate has a molecular weight of 493.37 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[3-chloro-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 46770674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).