N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H18ClF3N2O3S — CID 164862097

IUPACN-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N2O3S/c1-23(2)11-16(12-3-5-13(18)6-4-12)22-27(24,25)15-9-7-14(8-10-15)26-17(19,20)21/h3-10,16,22H,11H2,1-2H3/t16-/m1/s1
InChIKeyYUCTWGRZQLWVSO-MRXNPFEDSA-N
MW422.86 g/mol
LogP3.82
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862097) has the molecular formula C17H18ClF3N2O3S and a molecular weight of 422.86 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862097
Molecular FormulaC17H18ClF3N2O3S
Molecular Weight422.86 g/mol
Exact Mass422.07
IUPAC NameN-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF3N2O3S/c1-23(2)11-16(12-3-5-13(18)6-4-12)22-27(24,25)15-9-7-14(8-10-15)26-17(19,20)21/h3-10,16,22H,11H2,1-2H3/t16-/m1/s1
InChIKeyYUCTWGRZQLWVSO-MRXNPFEDSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[2-(dimethylamino)-1-phenylethyl]-4-methoxybenzenesulfonamide
CID 54774542
N-[(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862228
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430464
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzenesulfonamide
CID 40753625
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862097) is N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YUCTWGRZQLWVSO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3S/c1-23(2)11-16(12-3-5-13(18)6-4-12)22-27(24,25)15-9-7-14(8-10-15)26-17(19,20)21/h3-10,16,22H,11H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 422.86 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).