[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C20H18ClFN2O7S — CID 4233915

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O7S/c21-17-6-5-16(24(27)28)11-19(17)32(29,30)23-9-7-14(8-10-23)20(26)31-12-18(25)13-1-3-15(22)4-2-13/h1-6,11,14H,7-10,12H2
InChIKeyODECJLSLKITAKD-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.21
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4233915) has the molecular formula C20H18ClFN2O7S and a molecular weight of 484.89 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4233915
Molecular FormulaC20H18ClFN2O7S
Molecular Weight484.89 g/mol
Exact Mass484.05
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O7S/c21-17-6-5-16(24(27)28)11-19(17)32(29,30)23-9-7-14(8-10-23)20(26)31-12-18(25)13-1-3-15(22)4-2-13/h1-6,11,14H,7-10,12H2
InChIKeyODECJLSLKITAKD-UHFFFAOYSA-N
XLogP3.21
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
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-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 3983157
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2560081
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 4316624
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 4233915) is [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ODECJLSLKITAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O7S/c21-17-6-5-16(24(27)28)11-19(17)32(29,30)23-9-7-14(8-10-23)20(26)31-12-18(25)13-1-3-15(22)4-2-13/h1-6,11,14H,7-10,12H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 484.89 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4233915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).