1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine

C12H18N4O4S — CID 58377284

IUPAC1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
SMILESCS(=O)(=O)N1CCN(CCc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O4S/c1-21(19,20)15-8-6-14(7-9-15)5-4-11-2-3-12(10-13-11)16(17)18/h2-3,10H,4-9H2,1H3
InChIKeyYVZFWUQMTKECIM-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.11
Rot. Bonds5

About 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine

1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine (PubChem CID 58377284) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
PubChem CID58377284
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
SMILESCS(=O)(=O)N1CCN(CCc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O4S/c1-21(19,20)15-8-6-14(7-9-15)5-4-11-2-3-12(10-13-11)16(17)18/h2-3,10H,4-9H2,1H3
InChIKeyYVZFWUQMTKECIM-UHFFFAOYSA-N
XLogP0.11
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.11
H-Bond Donors ≤ 50
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-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31872518
N-methyl-1-(5-nitro-2-pyridinyl)methanamine
CID 144940815
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate
CID 159385198
N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
CID 47077189
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 52673804
4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562335
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
N-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridin-2-amine
CID 63266171
[1-[(5-nitro-2-pyridinyl)sulfonyl]piperidin-4-yl]methanamine
CID 71644894
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine (CID 58377284) is 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine is CS(=O)(=O)N1CCN(CCc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine?
The InChIKey is YVZFWUQMTKECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-21(19,20)15-8-6-14(7-9-15)5-4-11-2-3-12(10-13-11)16(17)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine?
1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine has a molecular weight of 314.37 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine is sourced from PubChem (CID 58377284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).