[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

C16H21N3O5S — CID 2931141

IUPAC[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCCC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-9-3-4-10-17)13-6-5-11-18(12-13)25(23,24)15-8-2-1-7-14(15)19(21)22/h1-2,7-8,13H,3-6,9-12H2
InChIKeyFOAUJYUTRFJAAF-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.62
Rot. Bonds4

About [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 2931141) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID2931141
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCCC1
InChIInChI=1S/C16H21N3O5S/c20-16(17-9-3-4-10-17)13-6-5-11-18(12-13)25(23,24)15-8-2-1-7-14(15)19(21)22/h1-2,7-8,13H,3-6,9-12H2
InChIKeyFOAUJYUTRFJAAF-UHFFFAOYSA-N
XLogP1.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.62
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-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-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-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 2931141) is [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCCC1.
What is the InChIKey of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FOAUJYUTRFJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c20-16(17-9-3-4-10-17)13-6-5-11-18(12-13)25(23,24)15-8-2-1-7-14(15)19(21)22/h1-2,7-8,13H,3-6,9-12H2.
What are the key properties of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 367.43 g/mol, XLogP of 1.62, 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-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2931141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).