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

C12H17N3O4S — CID 2842724

IUPAC1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-10-3-4-11(9-12(10)15(16)17)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKeySOGHFZISMOPZGY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.84
Rot. Bonds3

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

1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (PubChem CID 2842724) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
PubChem CID2842724
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-10-3-4-11(9-12(10)15(16)17)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
InChIKeySOGHFZISMOPZGY-UHFFFAOYSA-N
XLogP0.84
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.84
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

1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
1-[(4-Methyl-3-nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 2836756
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
N-(2-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}ethyl)acetamide
CID 15997409
1-Methyl-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 3126364
4-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2842628
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
2-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2836761

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (CID 2842724) is 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is SOGHFZISMOPZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-10-3-4-11(9-12(10)15(16)17)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 299.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2842724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).