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

C18H21F3N3O2S+ — CID 7202474

IUPACN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C18H20F3N3O2S/c1-23-9-11-24(12-10-23)16-7-5-15(6-8-16)22-27(25,26)17-4-2-3-14(13-17)18(19,20)21/h2-8,13,22H,9-12H2,1H3/p+1
InChIKeyLJPCGAFEOFLDDB-UHFFFAOYSA-O
MW400.45 g/mol
LogP1.84
Rot. Bonds4

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

N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 7202474) has the molecular formula C18H21F3N3O2S+ and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID7202474
Molecular FormulaC18H21F3N3O2S+
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC NameN-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C18H20F3N3O2S/c1-23-9-11-24(12-10-23)16-7-5-15(6-8-16)22-27(25,26)17-4-2-3-14(13-17)18(19,20)21/h2-8,13,22H,9-12H2,1H3/p+1
InChIKeyLJPCGAFEOFLDDB-UHFFFAOYSA-O
XLogP1.84
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.84
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

4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
CID 6927654
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122354626
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71807329
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41006216
N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 29043595
N-[4-(4-oxopiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22220436

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 7202474) is N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LJPCGAFEOFLDDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F3N3O2S/c1-23-9-11-24(12-10-23)16-7-5-15(6-8-16)22-27(25,26)17-4-2-3-14(13-17)18(19,20)21/h2-8,13,22H,9-12H2,1H3/p+1.
What are the key properties of N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 7202474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).