N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

C18H19Cl2F3N2O3S — CID 164861982

IUPACN-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19Cl2F3N2O3S/c1-25(2)11-13(9-12-3-8-16(19)17(20)10-12)24-29(26,27)15-6-4-14(5-7-15)28-18(21,22)23/h3-8,10,13,24H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyAPKBVBWTRAKBJZ-CYBMUJFWSA-N
MW471.33 g/mol
LogP4.34
Rot. Bonds8

About N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861982) has the molecular formula C18H19Cl2F3N2O3S and a molecular weight of 471.33 g/mol. Its IUPAC name is N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861982
Molecular FormulaC18H19Cl2F3N2O3S
Molecular Weight471.33 g/mol
Exact Mass470.04
IUPAC NameN-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H19Cl2F3N2O3S/c1-25(2)11-13(9-12-3-8-16(19)17(20)10-12)24-29(26,27)15-6-4-14(5-7-15)28-18(21,22)23/h3-8,10,13,24H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyAPKBVBWTRAKBJZ-CYBMUJFWSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 3820728
N-(3,4-dichlorobenzyl)-4-methoxybenzenesulfonamide
CID 897393
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275768
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 71184317
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71184318
N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 89343734
2-chloro-N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861798
N-[(R)-(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861800
N-[(3-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861807
N-[cyclohexyl-(3,5-dichlorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861811
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861812
Tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 164861818

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861982) is N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is APKBVBWTRAKBJZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19Cl2F3N2O3S/c1-25(2)11-13(9-12-3-8-16(19)17(20)10-12)24-29(26,27)15-6-4-14(5-7-15)28-18(21,22)23/h3-8,10,13,24H,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 471.33 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).