2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide

C22H21N3O5S — CID 5209703

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C22H21N3O5S/c26-22(23-15-14-18-8-3-1-4-9-18)17-24(19-10-7-11-20(16-19)25(27)28)31(29,30)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,23,26)
InChIKeyRPOVJKKJNFJUTN-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.15
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide (PubChem CID 5209703) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
PubChem CID5209703
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C22H21N3O5S/c26-22(23-15-14-18-8-3-1-4-9-18)17-24(19-10-7-11-20(16-19)25(27)28)31(29,30)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,23,26)
InChIKeyRPOVJKKJNFJUTN-UHFFFAOYSA-N
XLogP3.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide 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-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-phenylethyl)acetamide
CID 3138284
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30209081
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1118184
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-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide (CID 5209703) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide?
The InChIKey is RPOVJKKJNFJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-22(23-15-14-18-8-3-1-4-9-18)17-24(19-10-7-11-20(16-19)25(27)28)31(29,30)21-12-5-2-6-13-21/h1-13,16H,14-15,17H2,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5209703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).