3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine

C12H17N3O4S — CID 63874619

IUPAC3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C12H17N3O4S/c1-9-7-14(8-10(2)13-9)20(18,19)12-5-3-4-11(6-12)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyRQUJLEQQICBWNK-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.97
Rot. Bonds3

About 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine

3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 63874619) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
PubChem CID63874619
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C12H17N3O4S/c1-9-7-14(8-10(2)13-9)20(18,19)12-5-3-4-11(6-12)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyRQUJLEQQICBWNK-UHFFFAOYSA-N
XLogP0.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-(4-fluorophenyl)-6-methyl-4-(3-nitrophenyl)sulfonylmorpholine
CID 110369292
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 110413086
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine (CID 63874619) is 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine is CC1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is RQUJLEQQICBWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-7-14(8-10(2)13-9)20(18,19)12-5-3-4-11(6-12)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine?
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 299.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 63874619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).