[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone

C17H23N3O5S — CID 2929456

IUPAC[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C17H23N3O5S/c21-17(18-11-5-1-6-12-18)15-9-4-7-13-19(15)26(24,25)16-10-3-2-8-14(16)20(22)23/h2-3,8,10,15H,1,4-7,9,11-13H2
InChIKeyUYILUIPCOWCBLF-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.15
Rot. Bonds4

About [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone

[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 2929456) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone
PubChem CID2929456
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C17H23N3O5S/c21-17(18-11-5-1-6-12-18)15-9-4-7-13-19(15)26(24,25)16-10-3-2-8-14(16)20(22)23/h2-3,8,10,15H,1,4-7,9,11-13H2
InChIKeyUYILUIPCOWCBLF-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone (CID 2929456) is [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone is O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is UYILUIPCOWCBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-17(18-11-5-1-6-12-18)15-9-4-7-13-19(15)26(24,25)16-10-3-2-8-14(16)20(22)23/h2-3,8,10,15H,1,4-7,9,11-13H2.
What are the key properties of [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone?
[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 381.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)sulfonylpiperidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2929456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).