2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C15H17ClN2O7S — CID 3488472

IUPAC2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H17ClN2O7S/c1-10(19)9-25-15(20)11-4-6-17(7-5-11)26(23,24)14-8-12(18(21)22)2-3-13(14)16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyLTDXUFQLSMVPOH-UHFFFAOYSA-N
MW404.83 g/mol
LogP1.78
Rot. Bonds6

About 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3488472) has the molecular formula C15H17ClN2O7S and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3488472
Molecular FormulaC15H17ClN2O7S
Molecular Weight404.83 g/mol
Exact Mass404.04
IUPAC Name2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H17ClN2O7S/c1-10(19)9-25-15(20)11-4-6-17(7-5-11)26(23,24)14-8-12(18(21)22)2-3-13(14)16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyLTDXUFQLSMVPOH-UHFFFAOYSA-N
XLogP1.78
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3488472) is 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is CC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LTDXUFQLSMVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O7S/c1-10(19)9-25-15(20)11-4-6-17(7-5-11)26(23,24)14-8-12(18(21)22)2-3-13(14)16/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 404.83 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3488472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).