1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone

C20H23N3O5S — CID 110824165

IUPAC1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H23N3O5S/c1-15-9-11-22(12-10-15)29(27,28)19-7-5-16(6-8-19)20(24)14-21-17-3-2-4-18(13-17)23(25)26/h2-8,13,15,21H,9-12,14H2,1H3
InChIKeySZQJKKBOSOIZMS-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone

1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone (PubChem CID 110824165) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
PubChem CID110824165
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H23N3O5S/c1-15-9-11-22(12-10-15)29(27,28)19-7-5-16(6-8-19)20(24)14-21-17-3-2-4-18(13-17)23(25)26/h2-8,13,15,21H,9-12,14H2,1H3
InChIKeySZQJKKBOSOIZMS-UHFFFAOYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
2-(2,3-dimethylanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824215
4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 1310346
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824072
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone (CID 110824165) is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone?
The InChIKey is SZQJKKBOSOIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15-9-11-22(12-10-15)29(27,28)19-7-5-16(6-8-19)20(24)14-21-17-3-2-4-18(13-17)23(25)26/h2-8,13,15,21H,9-12,14H2,1H3.
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone?
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone has a molecular weight of 417.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone is sourced from PubChem (CID 110824165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).