1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium

C11H16N3O4S+ — CID 7324404

IUPAC1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
SMILESC[NH+]1CCN(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/p+1
InChIKeyDIVBSLFLEUQVSP-UHFFFAOYSA-O
MW286.33 g/mol
LogP-0.89
Rot. Bonds3

About 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium

1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium (PubChem CID 7324404) has the molecular formula C11H16N3O4S+ and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
PubChem CID7324404
Molecular FormulaC11H16N3O4S+
Molecular Weight286.33 g/mol
Exact Mass286.09
IUPAC Name1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
SMILESC[NH+]1CCN(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/p+1
InChIKeyDIVBSLFLEUQVSP-UHFFFAOYSA-O
XLogP-0.89
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium (CID 7324404) is 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium is C[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
The InChIKey is DIVBSLFLEUQVSP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium?
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium has a molecular weight of 286.33 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7324404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).