4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide

C17H21FN3O2S+ — CID 6927654

IUPAC4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1
InChIKeyYWCAJJSOOGTLCC-UHFFFAOYSA-O
MW350.44 g/mol
LogP0.96
Rot. Bonds4

About 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide

4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide (PubChem CID 6927654) has the molecular formula C17H21FN3O2S+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
PubChem CID6927654
Molecular FormulaC17H21FN3O2S+
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1
InChIKeyYWCAJJSOOGTLCC-UHFFFAOYSA-O
XLogP0.96
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 7202474
4-fluoro-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 110288174
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzenesulfonamide
CID 18197748
4-fluoro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 42767223
4-fluoro-N-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]benzenesulfonamide
CID 110666905
4-(4-fluorophenyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595634
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
CID 764850
4-methyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzenesulfonamide
CID 46680409
4-fluoro-N-[4-(3-methylpyrazol-1-yl)phenyl]benzenesulfonamide
CID 35521119
4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
CID 7210705

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide (CID 6927654) is 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide is C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide?
The InChIKey is YWCAJJSOOGTLCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1.
What are the key properties of 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 6927654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).