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

C25H26N2O7S — CID 126329816

IUPACmethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O7S/c1-17-20(25(29)34-4)11-8-12-21(17)26-24(28)16-27(35(30,31)19-9-6-5-7-10-19)18-13-14-22(32-2)23(15-18)33-3/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyPAHALEKJLJMZPU-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.63
Rot. Bonds9

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

methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate (PubChem CID 126329816) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
PubChem CID126329816
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C25H26N2O7S/c1-17-20(25(29)34-4)11-8-12-21(17)26-24(28)16-27(35(30,31)19-9-6-5-7-10-19)18-13-14-22(32-2)23(15-18)33-3/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyPAHALEKJLJMZPU-UHFFFAOYSA-N
XLogP3.63
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
methyl 3-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2210187
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 1099906
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-phenylacetamide
CID 998314
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2,4-dimethylphenyl)acetamide
CID 998643
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126146243
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 126274060
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1312830
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1076718
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(2-methylphenyl)methyl]acetamide
CID 1009965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate (CID 126329816) is methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate?
The InChIKey is PAHALEKJLJMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-17-20(25(29)34-4)11-8-12-21(17)26-24(28)16-27(35(30,31)19-9-6-5-7-10-19)18-13-14-22(32-2)23(15-18)33-3/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate has a molecular weight of 498.56 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 126329816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).