2-methyl-1-(3-nitrophenyl)sulfonylpiperazine

C11H15N3O4S — CID 62672435

IUPAC2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-9-8-12-5-6-13(9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyAOAHFWSBKXMZKV-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.58
Rot. Bonds3

About 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine

2-methyl-1-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 62672435) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
PubChem CID62672435
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S/c1-9-8-12-5-6-13(9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyAOAHFWSBKXMZKV-UHFFFAOYSA-N
XLogP0.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.58
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

(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpiperazine
CID 82755471
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
[1-(3-nitrophenyl)sulfonylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 139973585
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
(2S)-1-(4-iodophenyl)sulfonyl-2-methylpiperazine
CID 82755760
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine (CID 62672435) is 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine is CC1CNCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is AOAHFWSBKXMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-9-8-12-5-6-13(9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3.
What are the key properties of 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 285.32 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 62672435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).