[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone

C17H23N3O5S — CID 2933876

IUPAC[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1
InChIInChI=1S/C17H23N3O5S/c21-17(18-10-2-1-3-11-18)14-5-4-12-19(13-14)26(24,25)16-8-6-15(7-9-16)20(22)23/h6-9,14H,1-5,10-13H2
InChIKeyJHGDLDUAEJSZMO-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.01
Rot. Bonds4

About [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone

[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 2933876) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID2933876
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1
InChIInChI=1S/C17H23N3O5S/c21-17(18-10-2-1-3-11-18)14-5-4-12-19(13-14)26(24,25)16-8-6-15(7-9-16)20(22)23/h6-9,14H,1-5,10-13H2
InChIKeyJHGDLDUAEJSZMO-UHFFFAOYSA-N
XLogP2.01
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
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'}

Analyze [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone (CID 2933876) is [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone is O=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1.
What is the InChIKey of [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is JHGDLDUAEJSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-17(18-10-2-1-3-11-18)14-5-4-12-19(13-14)26(24,25)16-8-6-15(7-9-16)20(22)23/h6-9,14H,1-5,10-13H2.
What are the key properties of [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone?
[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 381.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).