ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate

C14H18N2O6S — CID 2951635

IUPACethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N2O6S/c1-2-22-14(17)11-6-8-15(9-7-11)23(20,21)13-5-3-4-12(10-13)16(18)19/h3-5,10-11H,2,6-9H2,1H3
InChIKeyNIXDQKZIOJKSKT-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.56
Rot. Bonds5

About ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2951635) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2951635
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Nameethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N2O6S/c1-2-22-14(17)11-6-8-15(9-7-11)23(20,21)13-5-3-4-12(10-13)16(18)19/h3-5,10-11H,2,6-9H2,1H3
InChIKeyNIXDQKZIOJKSKT-UHFFFAOYSA-N
XLogP1.56
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 2951635) is ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NIXDQKZIOJKSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-2-22-14(17)11-6-8-15(9-7-11)23(20,21)13-5-3-4-12(10-13)16(18)19/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2951635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).