(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone

C17H24N4O5S — CID 2322325

IUPAC(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-18-10-12-19(13-11-18)17(22)14-6-8-20(9-7-14)27(25,26)16-5-3-2-4-15(16)21(23)24/h2-5,14H,6-13H2,1H3
InChIKeyNAIFRHHIWGOYTH-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.77
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone

(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 2322325) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID2322325
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-18-10-12-19(13-11-18)17(22)14-6-8-20(9-7-14)27(25,26)16-5-3-2-4-15(16)21(23)24/h2-5,14H,6-13H2,1H3
InChIKeyNAIFRHHIWGOYTH-UHFFFAOYSA-N
XLogP0.77
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone (CID 2322325) is (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone is CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is NAIFRHHIWGOYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-18-10-12-19(13-11-18)17(22)14-6-8-20(9-7-14)27(25,26)16-5-3-2-4-15(16)21(23)24/h2-5,14H,6-13H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
(4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 2322325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).