2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol

C17H20N4O3S — CID 2942164

IUPAC2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1ccccn1
InChIInChI=1S/C17H20N4O3S/c22-12-11-19-7-9-20(10-8-19)14-4-5-15(21(23)24)16(13-14)25-17-3-1-2-6-18-17/h1-6,13,22H,7-12H2
InChIKeyBILNGAYPGRFDRP-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.26
Rot. Bonds6

About 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol

2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol (PubChem CID 2942164) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol
PubChem CID2942164
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1ccccn1
InChIInChI=1S/C17H20N4O3S/c22-12-11-19-7-9-20(10-8-19)14-4-5-15(21(23)24)16(13-14)25-17-3-1-2-6-18-17/h1-6,13,22H,7-12H2
InChIKeyBILNGAYPGRFDRP-UHFFFAOYSA-N
XLogP2.26
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol (CID 2942164) is 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1ccccn1.
What is the InChIKey of 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol?
The InChIKey is BILNGAYPGRFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-12-11-19-7-9-20(10-8-19)14-4-5-15(21(23)24)16(13-14)25-17-3-1-2-6-18-17/h1-6,13,22H,7-12H2.
What are the key properties of 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol?
2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol has a molecular weight of 360.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 2942164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).