[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium

C17H19ClF3N2O2S+ — CID 2468123

IUPAC[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H18ClF3N2O2S/c1-23(2)16(12-6-4-3-5-7-12)11-22-26(24,25)13-8-9-15(18)14(10-13)17(19,20)21/h3-10,16,22H,11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyHCEFMAPEDPHCHW-MRXNPFEDSA-O
MW407.87 g/mol
LogP2.52
Rot. Bonds6

About [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium (PubChem CID 2468123) has the molecular formula C17H19ClF3N2O2S+ and a molecular weight of 407.87 g/mol. Its IUPAC name is [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
PubChem CID2468123
Molecular FormulaC17H19ClF3N2O2S+
Molecular Weight407.87 g/mol
Exact Mass407.08
IUPAC Name[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C17H18ClF3N2O2S/c1-23(2)16(12-6-4-3-5-7-12)11-22-26(24,25)13-8-9-15(18)14(10-13)17(19,20)21/h3-10,16,22H,11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyHCEFMAPEDPHCHW-MRXNPFEDSA-O
XLogP2.52
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-4-chlorobenzenesulfonamide
CID 52149645
4-chloro-N-[2-phenyl-2-(piperidin-1-yl)ethyl]benzene-1-sulfonamide
CID 3116171
N1-(1-benzyl-4-piperidyl)-4-chloro-2,5-dimethylbenzene-1-sulfonamide
CID 2729542
4-chloro-N-[2-phenyl-2-(1-piperazinyl)ethyl]benzenesulfonamide
CID 2831759
4-chloro-N-{2-[4-(2-cyanoethyl)-1-piperazinyl]-2-phenylethyl}benzenesulfonamide
CID 2866329
4-chloro-N-[2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2948598
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4833482
N-[2-(Azepan-1-YL)-2-phenylethyl]-4-chlorobenzene-1-sulfonamide
CID 23604915
4-Chloro-N-[2-(4-methylpiperidin-1-YL)-2-phenylethyl]benzene-1-sulfonamide
CID 23604916
N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dichlorobenzenesulfonamide
CID 49862576
N-[2-(azepan-1-yl)-2-phenylethyl]-3-chlorobenzenesulfonamide
CID 49862578
N-[2-(azepan-1-yl)-2-phenylethyl]-3-chloro-4-fluorobenzenesulfonamide
CID 49862628

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium (CID 2468123) is [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium?
The InChIKey is HCEFMAPEDPHCHW-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H18ClF3N2O2S/c1-23(2)16(12-6-4-3-5-7-12)11-22-26(24,25)13-8-9-15(18)14(10-13)17(19,20)21/h3-10,16,22H,11H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium has a molecular weight of 407.87 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2468123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).