1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine

C16H18N4O4S — CID 133393005

IUPAC1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)18-9-11-19(12-10-18)15-7-2-3-8-17-15/h2-8H,9-12H2,1H3
InChIKeyIAVMMQGBHHRWEU-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.72
Rot. Bonds4

About 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine

1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine (PubChem CID 133393005) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
PubChem CID133393005
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)18-9-11-19(12-10-18)15-7-2-3-8-17-15/h2-8H,9-12H2,1H3
InChIKeyIAVMMQGBHHRWEU-UHFFFAOYSA-N
XLogP1.72
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
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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Related Compounds

1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
2-(4-pyridin-2-ylpiperazin-1-yl)benzenesulfonamide
CID 86818361
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133413856

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine (CID 133393005) is 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine is CS(=O)(=O)c1cccc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine?
The InChIKey is IAVMMQGBHHRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)18-9-11-19(12-10-18)15-7-2-3-8-17-15/h2-8H,9-12H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine?
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine has a molecular weight of 362.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 133393005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).