[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C20H20ClN3O7S — CID 46512177

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O7S/c21-15-7-9-16(10-8-15)32(29,30)23-11-3-4-14(12-23)20(26)31-13-19(25)22-17-5-1-2-6-18(17)24(27)28/h1-2,5-10,14H,3-4,11-13H2,(H,22,25)
InChIKeyCKJSMQKTNRMSSZ-UHFFFAOYSA-N
MW481.91 g/mol
LogP2.83
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46512177) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46512177
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O7S/c21-15-7-9-16(10-8-15)32(29,30)23-11-3-4-14(12-23)20(26)31-13-19(25)22-17-5-1-2-6-18(17)24(27)28/h1-2,5-10,14H,3-4,11-13H2,(H,22,25)
InChIKeyCKJSMQKTNRMSSZ-UHFFFAOYSA-N
XLogP2.83
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 52.83
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

[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55427836
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426103
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 46512177) is [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is O=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is CKJSMQKTNRMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c21-15-7-9-16(10-8-15)32(29,30)23-11-3-4-14(12-23)20(26)31-13-19(25)22-17-5-1-2-6-18(17)24(27)28/h1-2,5-10,14H,3-4,11-13H2,(H,22,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 481.91 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).