methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate

C25H26N2O5S — CID 126331204

IUPACmethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O5S/c1-17-13-14-20(15-18(17)2)27(33(30,31)21-9-6-5-7-10-21)16-24(28)26-23-12-8-11-22(19(23)3)25(29)32-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyWKUULIAPFMWPDC-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.23
Rot. Bonds7

About methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate

methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate (PubChem CID 126331204) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
PubChem CID126331204
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namemethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O5S/c1-17-13-14-20(15-18(17)2)27(33(30,31)21-9-6-5-7-10-21)16-24(28)26-23-12-8-11-22(19(23)3)25(29)32-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyWKUULIAPFMWPDC-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate
CID 2280082
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-ethylphenyl)acetamide
CID 30169297
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-phenylphenyl)acetamide
CID 126139478
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,5-dimethylphenyl)acetamide
CID 51345250
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,6-dimethylphenyl)acetamide
CID 51345251
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
methyl 3-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2210187
methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
CID 1357188
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 51345410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate (CID 126331204) is methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate?
The InChIKey is WKUULIAPFMWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-13-14-20(15-18(17)2)27(33(30,31)21-9-6-5-7-10-21)16-24(28)26-23-12-8-11-22(19(23)3)25(29)32-4/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate has a molecular weight of 466.56 g/mol, XLogP of 4.23, 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-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 126331204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).