methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate

C27H30N2O7S — CID 21231716

IUPACmethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O7S/c1-17-11-18(2)13-21(12-17)29(37(32,33)22-9-10-24(34-4)25(15-22)35-5)16-26(30)28-23-14-20(27(31)36-6)8-7-19(23)3/h7-15H,16H2,1-6H3,(H,28,30)
InChIKeyMBZZLADBMWSPGO-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.25
Rot. Bonds9

About methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate (PubChem CID 21231716) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
PubChem CID21231716
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Namemethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O7S/c1-17-11-18(2)13-21(12-17)29(37(32,33)22-9-10-24(34-4)25(15-22)35-5)16-26(30)28-23-14-20(27(31)36-6)8-7-19(23)3/h7-15H,16H2,1-6H3,(H,28,30)
InChIKeyMBZZLADBMWSPGO-UHFFFAOYSA-N
XLogP4.25
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30266507
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
methyl 3-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2227268
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 43896718
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667
N-(5-chloro-2-methylphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1006755
methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1318300
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 1357139
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate (CID 21231716) is methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate?
The InChIKey is MBZZLADBMWSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-17-11-18(2)13-21(12-17)29(37(32,33)22-9-10-24(34-4)25(15-22)35-5)16-26(30)28-23-14-20(27(31)36-6)8-7-19(23)3/h7-15H,16H2,1-6H3,(H,28,30).
What are the key properties of methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate has a molecular weight of 526.61 g/mol, XLogP of 4.25, 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-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 21231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).