[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate

C23H21N3O7S — CID 1346972

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O7S/c27-20(16-6-8-19(9-7-16)26(29)30)15-33-23(28)18-10-13-25(14-11-18)34(31,32)21-5-1-3-17-4-2-12-24-22(17)21/h1-9,12,18H,10-11,13-15H2
InChIKeyPRUZPEBEVGEOAF-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.97
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate (PubChem CID 1346972) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
PubChem CID1346972
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O7S/c27-20(16-6-8-19(9-7-16)26(29)30)15-33-23(28)18-10-13-25(14-11-18)34(31,32)21-5-1-3-17-4-2-12-24-22(17)21/h1-9,12,18H,10-11,13-15H2
InChIKeyPRUZPEBEVGEOAF-UHFFFAOYSA-N
XLogP2.97
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate (CID 1346972) is [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is PRUZPEBEVGEOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c27-20(16-6-8-19(9-7-16)26(29)30)15-33-23(28)18-10-13-25(14-11-18)34(31,32)21-5-1-3-17-4-2-12-24-22(17)21/h1-9,12,18H,10-11,13-15H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1346972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).