1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

C12H17N3O4S — CID 2894867

IUPAC1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O4S/c1-13-5-7-14(8-6-13)11-4-3-10(20(2,18)19)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyKGAYITBFXREMSG-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.75
Rot. Bonds3

About 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 2894867) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID2894867
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O4S/c1-13-5-7-14(8-6-13)11-4-3-10(20(2,18)19)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyKGAYITBFXREMSG-UHFFFAOYSA-N
XLogP0.75
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.75
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'}

Analyze 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 2894867) is 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is CN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is KGAYITBFXREMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-13-5-7-14(8-6-13)11-4-3-10(20(2,18)19)9-12(11)15(16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 299.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 2894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).