2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C24H25N3O8S — CID 30209119

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H25N3O8S/c1-33-21-12-17(13-22(34-2)24(21)35-3)15-25-23(28)16-26(18-8-7-9-19(14-18)27(29)30)36(31,32)20-10-5-4-6-11-20/h4-14H,15-16H2,1-3H3,(H,25,28)
InChIKeyRLCFNJHAZUZWIQ-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.13
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 30209119) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID30209119
Molecular FormulaC24H25N3O8S
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H25N3O8S/c1-33-21-12-17(13-22(34-2)24(21)35-3)15-25-23(28)16-26(18-8-7-9-19(14-18)27(29)30)36(31,32)20-10-5-4-6-11-20/h4-14H,15-16H2,1-3H3,(H,25,28)
InChIKeyRLCFNJHAZUZWIQ-UHFFFAOYSA-N
XLogP3.13
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30209081
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1362811
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1118184
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771921
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26565937
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43894513

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 30209119) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is RLCFNJHAZUZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-33-21-12-17(13-22(34-2)24(21)35-3)15-25-23(28)16-26(18-8-7-9-19(14-18)27(29)30)36(31,32)20-10-5-4-6-11-20/h4-14H,15-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 515.54 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 30209119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).