1-methyl-4-(3-nitrophenyl)sulfonylpiperazine

C11H15N3O4S — CID 2842418

IUPAC1-methyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H15N3O4S/c1-12-5-7-13(8-6-12)19(17,18)11-4-2-3-10(9-11)14(15)16/h2-4,9H,5-8H2,1H3
InChIKeyDIVBSLFLEUQVSP-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.53
Rot. Bonds3

About 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine

1-methyl-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 2842418) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID2842418
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-methyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H15N3O4S/c1-12-5-7-13(8-6-12)19(17,18)11-4-2-3-10(9-11)14(15)16/h2-4,9H,5-8H2,1H3
InChIKeyDIVBSLFLEUQVSP-UHFFFAOYSA-N
XLogP0.53
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.53
H-Bond Donors ≤ 50
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

Benzenesulfonamide, 3-nitro-
CID 67138
1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
4-[(2-Nitrophenyl)sulfonyl]thiomorpholine
CID 700248
2-Methyl-1-(4-nitrophenylsulfonyl)piperidine
CID 2842827
Ethyl 4-[(3-nitrophenyl)sulfonyl]piperazinecarboxylate
CID 2842426
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
3-Nitrobenzenesulfonanilide
CID 120051
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
(NZ)-3-nitro-N-(3,4,5-trimethylthiazol-2-ylidene)benzenesulfonamide
CID 9567687
(NZ)-N-(3,4-dimethyl-5-vinyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567696
1-(4-Nitrophenylsulfonyl)-4-(piperidin-1-yl)piperidine
CID 24744900

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine (CID 2842418) is 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine is CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is DIVBSLFLEUQVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-12-5-7-13(8-6-12)19(17,18)11-4-2-3-10(9-11)14(15)16/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine?
1-methyl-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 285.32 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).