1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

C12H15N3O5S — CID 750086

IUPAC1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O5S/c13-12(16)9-5-7-14(8-6-9)21(19,20)11-3-1-10(2-4-11)15(17)18/h1-4,9H,5-8H2,(H2,13,16)
InChIKeyIKUKJAFFKBIHSL-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.48
Rot. Bonds4

About 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 750086) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID750086
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O5S/c13-12(16)9-5-7-14(8-6-9)21(19,20)11-3-1-10(2-4-11)15(17)18/h1-4,9H,5-8H2,(H2,13,16)
InChIKeyIKUKJAFFKBIHSL-UHFFFAOYSA-N
XLogP0.48
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 750086) is 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is NC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IKUKJAFFKBIHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-12(16)9-5-7-14(8-6-9)21(19,20)11-3-1-10(2-4-11)15(17)18/h1-4,9H,5-8H2,(H2,13,16).
What are the key properties of 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 750086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).