N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

C23H21Cl2F3N2O3S — CID 164862402

IUPACN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2F3N2O3S/c1-30(2)14-22(15-3-12-20(24)21(25)13-15)29-34(31,32)19-10-8-18(9-11-19)33-17-6-4-16(5-7-17)23(26,27)28/h3-13,22,29H,14H2,1-2H3
InChIKeyLADFGPJQAMMWRX-UHFFFAOYSA-N
MW533.40 g/mol
LogP6.39
Rot. Bonds8

About N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 164862402) has the molecular formula C23H21Cl2F3N2O3S and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID164862402
Molecular FormulaC23H21Cl2F3N2O3S
Molecular Weight533.40 g/mol
Exact Mass532.06
IUPAC NameN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2F3N2O3S/c1-30(2)14-22(15-3-12-20(24)21(25)13-15)29-34(31,32)19-10-8-18(9-11-19)33-17-6-4-16(5-7-17)23(26,27)28/h3-13,22,29H,14H2,1-2H3
InChIKeyLADFGPJQAMMWRX-UHFFFAOYSA-N
XLogP6.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 164862022
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878
4-(cyclopentylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164862511
4-(cyclohexylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164861813

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 164862402) is N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is CN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is LADFGPJQAMMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3S/c1-30(2)14-22(15-3-12-20(24)21(25)13-15)29-34(31,32)19-10-8-18(9-11-19)33-17-6-4-16(5-7-17)23(26,27)28/h3-13,22,29H,14H2,1-2H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 533.40 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 164862402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).