2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide

C17H19N3O5S — CID 2176116

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,18,21)
InChIKeyCKJMCUDPXKQTAG-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.72
Rot. Bonds8

About 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide (PubChem CID 2176116) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide
PubChem CID2176116
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,18,21)
InChIKeyCKJMCUDPXKQTAG-UHFFFAOYSA-N
XLogP1.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.72
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'}

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 848403
N-benzyl-N'-(3-nitrophenyl)butanediamide
CID 971302
N-(4-acetamidophenyl)-2-(N-ethyl-2-phenylethenesulfonamido)acetamide
CID 2546747
N~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
2-(3-nitroanilino)-N-(3-phenylpropyl)acetamide
CID 9327204
N-(4-butylphenyl)-N'-{2-[4-(4-nitrobenzyl)piperazin-1-yl]ethyl}ethanediamide
CID 4692200
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
2-[benzyl(methylsulfonyl)amino]-N-(3-fluorophenyl)acetamide
CID 838549
N-(2-methyl-5-nitrophenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 970760
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
2-[benzyl(methylsulfonyl)amino]-N-(4-isopropylphenyl)acetamide
CID 1021179
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide (CID 2176116) is 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide is CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide?
The InChIKey is CKJMCUDPXKQTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-26(24,25)19(15-8-5-9-16(12-15)20(22)23)13-17(21)18-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,18,21).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide has a molecular weight of 377.42 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2176116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).