2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine

C16H15ClF3NO2S — CID 58950225

IUPAC2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine
SMILESCN(C)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClF3NO2S/c1-21(2)9-14(15-12(18)7-8-13(19)16(15)20)24(22,23)11-5-3-10(17)4-6-11/h3-8,14H,9H2,1-2H3
InChIKeyXTNSWFFFAFESNX-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.83
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine

2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine (PubChem CID 58950225) has the molecular formula C16H15ClF3NO2S and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine
PubChem CID58950225
Molecular FormulaC16H15ClF3NO2S
Molecular Weight377.82 g/mol
Exact Mass377.05
IUPAC Name2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine
SMILESCN(C)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClF3NO2S/c1-21(2)9-14(15-12(18)7-8-13(19)16(15)20)24(22,23)11-5-3-10(17)4-6-11/h3-8,14H,9H2,1-2H3
InChIKeyXTNSWFFFAFESNX-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene
CID 58950054
N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide
CID 58950142
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
4-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide chloride
CID 53350877
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 41193089
N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-fluorobenzenesulfonamide
CID 16829653
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine (CID 58950225) is 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine is CN(C)CC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine?
The InChIKey is XTNSWFFFAFESNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2S/c1-21(2)9-14(15-12(18)7-8-13(19)16(15)20)24(22,23)11-5-3-10(17)4-6-11/h3-8,14H,9H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine?
2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine has a molecular weight of 377.82 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine is sourced from PubChem (CID 58950225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).