1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium

C18H22N3O4S2+ — CID 9283433

IUPAC1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyDRVMHTYNKKNCPB-UHFFFAOYSA-O
MW408.53 g/mol
LogP1.41
Rot. Bonds6

About 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium

1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium (PubChem CID 9283433) has the molecular formula C18H22N3O4S2+ and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium.

Molecular Properties

Compound Name1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
PubChem CID9283433
Molecular FormulaC18H22N3O4S2+
Molecular Weight408.53 g/mol
Exact Mass408.10
IUPAC Name1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyDRVMHTYNKKNCPB-UHFFFAOYSA-O
XLogP1.41
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.41
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

1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
1-[4-[2-(2-chlorophenoxy)ethylsulfanyl]-3-nitrophenyl]sulfonylazepane
CID 4850440
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium?
The IUPAC name of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium (CID 9283433) is 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium.
What is the SMILES notation for 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium?
The canonical SMILES for 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium is C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium?
The InChIKey is DRVMHTYNKKNCPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O4S2/c1-19-9-11-20(12-10-19)27(24,25)16-7-8-18(17(13-16)21(22)23)26-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium?
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium has a molecular weight of 408.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium is sourced from PubChem (CID 9283433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).