[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

C19H28N4O5S — CID 15993426

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C19H28N4O5S/c1-2-14-29(27,28)22-9-3-4-16(15-22)19(24)21-12-10-20(11-13-21)17-5-7-18(8-6-17)23(25)26/h5-8,16H,2-4,9-15H2,1H3
InChIKeyVGMILDVSDOQREH-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.70
Rot. Bonds6

About [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (PubChem CID 15993426) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
PubChem CID15993426
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C19H28N4O5S/c1-2-14-29(27,28)22-9-3-4-16(15-22)19(24)21-12-10-20(11-13-21)17-5-7-18(8-6-17)23(25)26/h5-8,16H,2-4,9-15H2,1H3
InChIKeyVGMILDVSDOQREH-UHFFFAOYSA-N
XLogP1.70
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (CID 15993426) is [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The InChIKey is VGMILDVSDOQREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-2-14-29(27,28)22-9-3-4-16(15-22)19(24)21-12-10-20(11-13-21)17-5-7-18(8-6-17)23(25)26/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone has a molecular weight of 424.52 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 15993426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).