methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane

C17H19N3O3S — CID 159485251

IUPACmethylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
SMILESC=S(=O)(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c1-24(23,17-9-7-16(8-10-17)20(21)22)19-13-11-18(12-14-19)15-5-3-2-4-6-15/h2-10H,1,11-14H2
InChIKeyLXMOMCFPIFXCOP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.41
Rot. Bonds4

About methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane

methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane (PubChem CID 159485251) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
PubChem CID159485251
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
SMILESC=S(=O)(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c1-24(23,17-9-7-16(8-10-17)20(21)22)19-13-11-18(12-14-19)15-5-3-2-4-6-15/h2-10H,1,11-14H2
InChIKeyLXMOMCFPIFXCOP-UHFFFAOYSA-N
XLogP2.41
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane?
The IUPAC name of methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane (CID 159485251) is methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane.
What is the SMILES notation for methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane?
The canonical SMILES for methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane is C=S(=O)(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane?
The InChIKey is LXMOMCFPIFXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-24(23,17-9-7-16(8-10-17)20(21)22)19-13-11-18(12-14-19)15-5-3-2-4-6-15/h2-10H,1,11-14H2.
What are the key properties of methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane?
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane has a molecular weight of 345.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane is sourced from PubChem (CID 159485251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).