1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium

C12H18N3O4S+ — CID 7106131

IUPAC1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
SMILESC[NH+]1CCN(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/p+1
InChIKeyKGAYITBFXREMSG-UHFFFAOYSA-O
MW300.36 g/mol
LogP-0.67
Rot. Bonds3

About 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium (PubChem CID 7106131) has the molecular formula C12H18N3O4S+ and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
PubChem CID7106131
Molecular FormulaC12H18N3O4S+
Molecular Weight300.36 g/mol
Exact Mass300.10
IUPAC Name1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
SMILESC[NH+]1CCN(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/p+1
InChIKeyKGAYITBFXREMSG-UHFFFAOYSA-O
XLogP-0.67
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.67
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'}

Analyze 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium 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-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium (CID 7106131) is 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium is C[NH+]1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium?
The InChIKey is KGAYITBFXREMSG-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium?
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium has a molecular weight of 300.36 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7106131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).