N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide

C17H19F3N2O2S — CID 119113191

IUPACN,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide
SMILESCC(NCc1cc(F)c(F)c(F)c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H19F3N2O2S/c1-11(21-10-12-8-15(18)17(20)16(19)9-12)13-4-6-14(7-5-13)25(23,24)22(2)3/h4-9,11,21H,10H2,1-3H3
InChIKeyHADBZEHLOIAGLS-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.20
Rot. Bonds6

About N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide

N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 119113191) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID119113191
Molecular FormulaC17H19F3N2O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC NameN,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide
SMILESCC(NCc1cc(F)c(F)c(F)c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H19F3N2O2S/c1-11(21-10-12-8-15(18)17(20)16(19)9-12)13-4-6-14(7-5-13)25(23,24)22(2)3/h4-9,11,21H,10H2,1-3H3
InChIKeyHADBZEHLOIAGLS-UHFFFAOYSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(1S)-1-[(4-propan-2-ylphenyl)methylamino]ethyl]benzenesulfonamide
CID 94195074
4-[(1R)-1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 124515073
N,N-dimethyl-4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 71892205
4-[1-(2-hydroxybutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115900312
4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
N,N-dimethyl-4-[1-(2-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115896099
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide (CID 119113191) is N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide is CC(NCc1cc(F)c(F)c(F)c1)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is HADBZEHLOIAGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c1-11(21-10-12-8-15(18)17(20)16(19)9-12)13-4-6-14(7-5-13)25(23,24)22(2)3/h4-9,11,21H,10H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide?
N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 372.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 119113191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).