methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate

C23H21ClN2O5S — CID 1021052

IUPACmethyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-31-23(28)18-9-13-20(14-10-18)25-22(27)16-26(15-17-7-11-19(24)12-8-17)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,25,27)
InChIKeyDSGLUDYSDKFYCO-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.96
Rot. Bonds8

About methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate

methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate (PubChem CID 1021052) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
PubChem CID1021052
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Namemethyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-31-23(28)18-9-13-20(14-10-18)25-22(27)16-26(15-17-7-11-19(24)12-8-17)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,25,27)
InChIKeyDSGLUDYSDKFYCO-UHFFFAOYSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)acetamide
CID 22781566
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 126010858
methyl 4-[(Z)-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 94847124
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
methyl 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 126069396
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
2-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111340
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate (CID 1021052) is methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate?
The InChIKey is DSGLUDYSDKFYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-31-23(28)18-9-13-20(14-10-18)25-22(27)16-26(15-17-7-11-19(24)12-8-17)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate?
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate has a molecular weight of 472.95 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 1021052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).