methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate

C23H21ClN2O5S — CID 126269807

IUPACmethyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C23H21ClN2O5S/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)25-17-10-13-21(24)20(14-17)23(28)31-2/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyLUFRRPCLYRJRMM-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.27
Rot. Bonds7

About methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 126269807) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID126269807
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Namemethyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C23H21ClN2O5S/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)25-17-10-13-21(24)20(14-17)23(28)31-2/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyLUFRRPCLYRJRMM-UHFFFAOYSA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
methyl 5-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 21371915
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
N-(3,4-dichlorophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126341497
methyl 5-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 2206174
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,5-dichlorophenyl)acetamide
CID 126338098
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 1320251

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate (CID 126269807) is methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is LUFRRPCLYRJRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-16-8-11-18(12-9-16)26(32(29,30)19-6-4-3-5-7-19)15-22(27)25-17-10-13-21(24)20(14-17)23(28)31-2/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate?
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 472.95 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126269807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).