3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C18H20F4N3O2S+ — CID 8860766

IUPAC3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-24-7-9-25(10-8-24)17-6-5-13(18(20,21)22)11-16(17)23-28(26,27)15-4-2-3-14(19)12-15/h2-6,11-12,23H,7-10H2,1H3/p+1
InChIKeyJLFJAYMDMGTPTH-UHFFFAOYSA-O
MW418.44 g/mol
LogP1.98
Rot. Bonds4

About 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 8860766) has the molecular formula C18H20F4N3O2S+ and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID8860766
Molecular FormulaC18H20F4N3O2S+
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-24-7-9-25(10-8-24)17-6-5-13(18(20,21)22)11-16(17)23-28(26,27)15-4-2-3-14(19)12-15/h2-6,11-12,23H,7-10H2,1H3/p+1
InChIKeyJLFJAYMDMGTPTH-UHFFFAOYSA-O
XLogP1.98
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 7202474
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 74306910
N-[2-amino-4-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16771222
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134312264
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 8860766) is 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is JLFJAYMDMGTPTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F4N3O2S/c1-24-7-9-25(10-8-24)17-6-5-13(18(20,21)22)11-16(17)23-28(26,27)15-4-2-3-14(19)12-15/h2-6,11-12,23H,7-10H2,1H3/p+1.
What are the key properties of 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 418.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 8860766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).