[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C16H17ClF3N3O7S — CID 4691853

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NCC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O7S/c17-12-2-1-11(23(26)27)7-13(12)31(28,29)22-5-3-10(4-6-22)15(25)30-8-14(24)21-9-16(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,24)
InChIKeyBXGGWYFEXYXMRC-UHFFFAOYSA-N
MW487.84 g/mol
LogP1.87
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4691853) has the molecular formula C16H17ClF3N3O7S and a molecular weight of 487.84 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4691853
Molecular FormulaC16H17ClF3N3O7S
Molecular Weight487.84 g/mol
Exact Mass487.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NCC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O7S/c17-12-2-1-11(23(26)27)7-13(12)31(28,29)22-5-3-10(4-6-22)15(25)30-8-14(24)21-9-16(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,24)
InChIKeyBXGGWYFEXYXMRC-UHFFFAOYSA-N
XLogP1.87
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 4691853) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BXGGWYFEXYXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O7S/c17-12-2-1-11(23(26)27)7-13(12)31(28,29)22-5-3-10(4-6-22)15(25)30-8-14(24)21-9-16(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 487.84 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4691853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).