4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide

C17H18ClF3N2O2S — CID 2468122

IUPAC4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(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/t16-/m0/s1
InChIKeyHCEFMAPEDPHCHW-INIZCTEOSA-N
MW406.86 g/mol
LogP3.94
Rot. Bonds6

About 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2468122) has the molecular formula C17H18ClF3N2O2S and a molecular weight of 406.86 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2468122
Molecular FormulaC17H18ClF3N2O2S
Molecular Weight406.86 g/mol
Exact Mass406.07
IUPAC Name4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(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/t16-/m0/s1
InChIKeyHCEFMAPEDPHCHW-INIZCTEOSA-N
XLogP3.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55352604
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
N-(2-aminopropyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63733158
6-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-sulfonamide
CID 110301918
N-(2-aminobutyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63730766
methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate
CID 124573264
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-hydroxy-2-phenylethyl)propanamide
CID 55457674
4-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 8716905
4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 52910601
N-(2-amino-2-cyclopropylethyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 115301403

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2468122) is 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide is CN(C)[C@@H](CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HCEFMAPEDPHCHW-INIZCTEOSA-N. 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/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 406.86 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2468122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).