2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide

C28H33N3O9S — CID 21372862

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H33N3O9S/c1-36-15-14-29-28(33)21-8-6-7-9-22(21)30-27(32)18-31(23-16-19(37-2)10-12-24(23)38-3)41(34,35)20-11-13-25(39-4)26(17-20)40-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyZOPSHLPJGAGPED-UHFFFAOYSA-N
MW587.65 g/mol
LogP2.93
Rot. Bonds14

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 21372862) has the molecular formula C28H33N3O9S and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID21372862
Molecular FormulaC28H33N3O9S
Molecular Weight587.65 g/mol
Exact Mass587.19
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H33N3O9S/c1-36-15-14-29-28(33)21-8-6-7-9-22(21)30-27(32)18-31(23-16-19(37-2)10-12-24(23)38-3)41(34,35)20-11-13-25(39-4)26(17-20)40-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyZOPSHLPJGAGPED-UHFFFAOYSA-N
XLogP2.93
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 2957888
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126181214
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-(2-ethoxyphenyl)acetamide
CID 2942722
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-(2-phenylphenyl)acetamide
CID 126187415
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
CID 43900741
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 43899862
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
CID 126121734
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-fluorophenyl)acetamide
CID 1072216
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 43900735
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 30271198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide (CID 21372862) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is ZOPSHLPJGAGPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O9S/c1-36-15-14-29-28(33)21-8-6-7-9-22(21)30-27(32)18-31(23-16-19(37-2)10-12-24(23)38-3)41(34,35)20-11-13-25(39-4)26(17-20)40-5/h6-13,16-17H,14-15,18H2,1-5H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 587.65 g/mol, XLogP of 2.93, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 21372862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).