2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide

C20H23N3O5S — CID 1106221

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C20H23N3O5S/c24-20(21-16-8-3-1-4-9-16)15-22(17-10-7-11-18(14-17)23(25)26)29(27,28)19-12-5-2-6-13-19/h2,5-7,10-14,16H,1,3-4,8-9,15H2,(H,21,24)
InChIKeyQOCFCJIZXGWEQB-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.24
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide (PubChem CID 1106221) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
PubChem CID1106221
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C20H23N3O5S/c24-20(21-16-8-3-1-4-9-16)15-22(17-10-7-11-18(14-17)23(25)26)29(27,28)19-12-5-2-6-13-19/h2,5-7,10-14,16H,1,3-4,8-9,15H2,(H,21,24)
InChIKeyQOCFCJIZXGWEQB-UHFFFAOYSA-N
XLogP3.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.24
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-[N-(benzenesulfonyl)-4-nitroanilino]-N-cyclopentylacetamide
CID 2883874
2-[N-(benzenesulfonyl)anilino]-N-cyclohexylacetamide
CID 555477
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
CID 1320768
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 1202342
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125075322
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634253
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555157
N-cycloheptyl-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2982325
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1107734
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 23932028
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083430

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide (CID 1106221) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC1CCCCC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide?
The InChIKey is QOCFCJIZXGWEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-20(21-16-8-3-1-4-9-16)15-22(17-10-7-11-18(14-17)23(25)26)29(27,28)19-12-5-2-6-13-19/h2,5-7,10-14,16H,1,3-4,8-9,15H2,(H,21,24).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide has a molecular weight of 417.49 g/mol, XLogP of 3.24, 7 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-cyclohexylacetamide is sourced from PubChem (CID 1106221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).