methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate

C13H16N2O6S — CID 3112496

IUPACmethyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O6S/c1-21-13(16)10-6-8-14(9-7-10)22(19,20)12-4-2-11(3-5-12)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyUGFHVJCHHHPMPC-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.17
Rot. Bonds4

About methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3112496) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3112496
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Namemethyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O6S/c1-21-13(16)10-6-8-14(9-7-10)22(19,20)12-4-2-11(3-5-12)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyUGFHVJCHHHPMPC-UHFFFAOYSA-N
XLogP1.17
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.17
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 methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3112496) is methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is UGFHVJCHHHPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-21-13(16)10-6-8-14(9-7-10)22(19,20)12-4-2-11(3-5-12)15(17)18/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3112496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).