2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C24H23N3O7S — CID 133164974

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O7S/c1-17(18-10-11-22-23(14-18)34-13-12-33-22)25-24(28)16-26(19-6-5-7-20(15-19)27(29)30)35(31,32)21-8-3-2-4-9-21/h2-11,14-15,17H,12-13,16H2,1H3,(H,25,28)
InChIKeyFILIOKGZXAASGP-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.44
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 133164974) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID133164974
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23N3O7S/c1-17(18-10-11-22-23(14-18)34-13-12-33-22)25-24(28)16-26(19-6-5-7-20(15-19)27(29)30)35(31,32)21-8-3-2-4-9-21/h2-11,14-15,17H,12-13,16H2,1H3,(H,25,28)
InChIKeyFILIOKGZXAASGP-UHFFFAOYSA-N
XLogP3.44
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 24605167
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133167536
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125064530
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 133164974) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is FILIOKGZXAASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-17(18-10-11-22-23(14-18)34-13-12-33-22)25-24(28)16-26(19-6-5-7-20(15-19)27(29)30)35(31,32)21-8-3-2-4-9-21/h2-11,14-15,17H,12-13,16H2,1H3,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 497.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 133164974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).