1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium

C17H20N3O4S2+ — CID 9279159

IUPAC1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19N3O4S2/c1-18-9-11-19(12-10-18)26(23,24)15-7-8-17(16(13-15)20(21)22)25-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyRFTQJNASMDFWNG-UHFFFAOYSA-O
MW394.50 g/mol
LogP1.26
Rot. Bonds5

About 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium

1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium (PubChem CID 9279159) has the molecular formula C17H20N3O4S2+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
PubChem CID9279159
Molecular FormulaC17H20N3O4S2+
Molecular Weight394.50 g/mol
Exact Mass394.09
IUPAC Name1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19N3O4S2/c1-18-9-11-19(12-10-18)26(23,24)15-7-8-17(16(13-15)20(21)22)25-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyRFTQJNASMDFWNG-UHFFFAOYSA-O
XLogP1.26
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.26
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'}

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Related Compounds

4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
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4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 4530606

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium (CID 9279159) is 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium is C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is RFTQJNASMDFWNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O4S2/c1-18-9-11-19(12-10-18)26(23,24)15-7-8-17(16(13-15)20(21)22)25-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1.
What are the key properties of 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium?
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 394.50 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 9279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).