1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

C15H16N4O2S — CID 2920123

IUPAC1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2
InChIKeyGSLQKMWETAUABR-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.55
Rot. Bonds4

About 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (PubChem CID 2920123) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.

Molecular Properties

Compound Name1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
PubChem CID2920123
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2
InChIKeyGSLQKMWETAUABR-UHFFFAOYSA-N
XLogP2.55
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
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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Related Compounds

1-Methyl-4-[4-nitro-3-(pyridin-2-ylsulfanyl)phenyl]piperazine
CID 3248332
5-Nitro-2-phenylsulfanylpyridine
CID 699570
3-Amino-2-({5-nitropyridin-2-yl}thio)pyridine
CID 901969
2-{4-[4-Nitro-3-(pyridin-2-ylsulfanyl)phenyl]piperazin-1-yl}ethanol
CID 2942164
3-Nitro-2-(phenylthio)pyridine
CID 2798187
3-[(5-Methyl-3-nitro-2-pyridinyl)sulfanyl]aniline
CID 118723749
2-{[2-Nitro-5-(pyrrolidin-1-yl)phenyl]sulfanyl}pyridine
CID 2917302
4-[4-Nitro-3-(pyridin-2-ylsulfanyl)phenyl]morpholine
CID 2919830
2-(2-Pyridylsulfanyl)nitrobenzene
CID 10263334
N-{2-[(3-Nitropyridin-2-yl)sulfanyl]phenyl}acetamide
CID 71328600
{4-[(3-Nitropyridin-2-yl)thio]phenyl}amine
CID 11837506
1-[4-Nitro-3-(pyridin-2-ylsulfanyl)phenyl]-4-(phenylsulfonyl)piperazine
CID 2920149

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The IUPAC name of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (CID 2920123) is 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.
What is the SMILES notation for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The canonical SMILES for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1.
What is the InChIKey of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The InChIKey is GSLQKMWETAUABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2.
What are the key properties of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine has a molecular weight of 316.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is sourced from PubChem (CID 2920123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).