methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate

C24H23ClN2O5S — CID 126414847

IUPACmethyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN2O5S/c1-16-4-10-20(11-5-16)27(33(30,31)21-12-8-19(25)9-13-21)15-23(28)26-22-14-18(24(29)32-3)7-6-17(22)2/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyNMPNIYBJZPWIHL-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.58
Rot. Bonds7

About methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate (PubChem CID 126414847) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
PubChem CID126414847
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Namemethyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H23ClN2O5S/c1-16-4-10-20(11-5-16)27(33(30,31)21-12-8-19(25)9-13-21)15-23(28)26-22-14-18(24(29)32-3)7-6-17(22)2/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyNMPNIYBJZPWIHL-UHFFFAOYSA-N
XLogP4.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2227268
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
N-(5-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 3910967
methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1318300
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193652
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 126386851
N-(5-chloro-2-methylphenyl)-2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337126
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171177
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
methyl 3-[[2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30266507

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate (CID 126414847) is methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The InChIKey is NMPNIYBJZPWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-16-4-10-20(11-5-16)27(33(30,31)21-12-8-19(25)9-13-21)15-23(28)26-22-14-18(24(29)32-3)7-6-17(22)2/h4-14H,15H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate has a molecular weight of 486.98 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 126414847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).