N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide

C22H22Cl2N2O3S — CID 164861909

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O3S/c1-26(2)15-22(16-8-13-20(23)21(24)14-16)25-30(27,28)19-11-9-18(10-12-19)29-17-6-4-3-5-7-17/h3-14,22,25H,15H2,1-2H3/t22-/m1/s1
InChIKeyDZDVTWVPWOFESN-JOCHJYFZSA-N
MW465.40 g/mol
LogP5.37
Rot. Bonds8

About N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide

N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 164861909) has the molecular formula C22H22Cl2N2O3S and a molecular weight of 465.40 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
PubChem CID164861909
Molecular FormulaC22H22Cl2N2O3S
Molecular Weight465.40 g/mol
Exact Mass464.07
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O3S/c1-26(2)15-22(16-8-13-20(23)21(24)14-16)25-30(27,28)19-11-9-18(10-12-19)29-17-6-4-3-5-7-17/h3-14,22,25H,15H2,1-2H3/t22-/m1/s1
InChIKeyDZDVTWVPWOFESN-JOCHJYFZSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.37
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-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878
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]-4-pentylbenzenesulfonamide
CID 164862329
N-[2-(dimethylamino)-1-phenylethyl]-4-methoxybenzenesulfonamide
CID 54774542
4-(cyclopentylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164862511
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]naphthalene-1-sulfonamide
CID 164862540
N-[1-(3,4-dichlorophenyl)-2-[methyl(pentyl)amino]ethyl]benzenesulfonamide
CID 171593382
4-(cyclohexylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164861813

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide (CID 164861909) is N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide is CN(C)C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is DZDVTWVPWOFESN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S/c1-26(2)15-22(16-8-13-20(23)21(24)14-16)25-30(27,28)19-11-9-18(10-12-19)29-17-6-4-3-5-7-17/h3-14,22,25H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide?
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 465.40 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 164861909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).