1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine

C12H18N4O4S — CID 133343061

IUPAC1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCCS(=O)(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O4S/c1-3-21(19,20)15-6-4-14(5-7-15)12-8-10(2)11(9-13-12)16(17)18/h8-9H,3-7H2,1-2H3
InChIKeyJQASNIIBBWEZCA-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.77
Rot. Bonds4

About 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine

1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine (PubChem CID 133343061) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
PubChem CID133343061
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCCS(=O)(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O4S/c1-3-21(19,20)15-6-4-14(5-7-15)12-8-10(2)11(9-13-12)16(17)18/h8-9H,3-7H2,1-2H3
InChIKeyJQASNIIBBWEZCA-UHFFFAOYSA-N
XLogP0.77
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.77
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

N,N-dimethyl-1-[6-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 133329565
2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal
CID 87488643
4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 133329528
4,5-dimethyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-1,3-thiazole
CID 75432040
1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133339662
1-[(1-methylimidazol-2-yl)methyl]-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133329602
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(3R)-oxolan-3-yl]piperazine
CID 97004799
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine
CID 133329738
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
2-(3,3-dimethylpiperidin-1-yl)-4-methyl-5-nitropyridine
CID 133339436

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine (CID 133343061) is 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine is CCS(=O)(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
The InChIKey is JQASNIIBBWEZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-3-21(19,20)15-6-4-14(5-7-15)12-8-10(2)11(9-13-12)16(17)18/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine?
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine has a molecular weight of 314.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 133343061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).