ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate

C21H26N2O7S — CID 100747006

IUPACethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C21H26N2O7S/c1-6-30-21(25)15-7-9-17(14(2)11-15)22-20(24)13-23(3)31(26,27)16-8-10-18(28-4)19(12-16)29-5/h7-12H,6,13H2,1-5H3,(H,22,24)
InChIKeyPRNLOTZKLIRQOP-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.45
Rot. Bonds9

About ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate

ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate (PubChem CID 100747006) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
PubChem CID100747006
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Nameethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C21H26N2O7S/c1-6-30-21(25)15-7-9-17(14(2)11-15)22-20(24)13-23(3)31(26,27)16-8-10-18(28-4)19(12-16)29-5/h7-12H,6,13H2,1-5H3,(H,22,24)
InChIKeyPRNLOTZKLIRQOP-UHFFFAOYSA-N
XLogP2.45
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546744
ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate
CID 43876679
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38039964
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45375202
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 27042991
methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
CID 21231716
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
N-(2,4-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373105
N-(3,4-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate (CID 100747006) is ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c(C)c1.
What is the InChIKey of ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate?
The InChIKey is PRNLOTZKLIRQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-6-30-21(25)15-7-9-17(14(2)11-15)22-20(24)13-23(3)31(26,27)16-8-10-18(28-4)19(12-16)29-5/h7-12H,6,13H2,1-5H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate?
ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate has a molecular weight of 450.51 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 100747006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).