1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium

C17H19FN3O4S+ — CID 7028127

IUPAC1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O4S/c18-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)26(24,25)17-8-4-3-7-16(17)21(22)23/h1-8H,9-13H2/p+1
InChIKeyWACPCGLCQBHOAP-UHFFFAOYSA-O
MW380.42 g/mol
LogP0.82
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium

1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium (PubChem CID 7028127) has the molecular formula C17H19FN3O4S+ and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
PubChem CID7028127
Molecular FormulaC17H19FN3O4S+
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O4S/c18-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)26(24,25)17-8-4-3-7-16(17)21(22)23/h1-8H,9-13H2/p+1
InChIKeyWACPCGLCQBHOAP-UHFFFAOYSA-O
XLogP0.82
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.82
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

1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7334594
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium (CID 7028127) is 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The InChIKey is WACPCGLCQBHOAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O4S/c18-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)26(24,25)17-8-4-3-7-16(17)21(22)23/h1-8H,9-13H2/p+1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium has a molecular weight of 380.42 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7028127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).