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

C16H22N4O5S — CID 2946574

IUPAC[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O5S/c21-16(17-7-2-1-3-8-17)18-9-11-19(12-10-18)26(24,25)15-6-4-5-14(13-15)20(22)23/h4-6,13H,1-3,7-12H2
InChIKeyLQKAYVBDYUNXIQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.51
Rot. Bonds3

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

[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 2946574) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID2946574
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O5S/c21-16(17-7-2-1-3-8-17)18-9-11-19(12-10-18)26(24,25)15-6-4-5-14(13-15)20(22)23/h4-6,13H,1-3,7-12H2
InChIKeyLQKAYVBDYUNXIQ-UHFFFAOYSA-N
XLogP1.51
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.51
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 [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone (CID 2946574) is [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is LQKAYVBDYUNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c21-16(17-7-2-1-3-8-17)18-9-11-19(12-10-18)26(24,25)15-6-4-5-14(13-15)20(22)23/h4-6,13H,1-3,7-12H2.
What are the key properties of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone?
[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 382.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).