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

C22H21Cl2FN2O3S — CID 164862084

IUPACN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
SMILESCN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN2O3S/c1-27(2)14-22(15-3-12-20(23)21(24)13-15)26-31(28,29)19-10-8-18(9-11-19)30-17-6-4-16(25)5-7-17/h3-13,22,26H,14H2,1-2H3
InChIKeyFAHSNMKJVXYRCL-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.51
Rot. Bonds8

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

N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide (PubChem CID 164862084) has the molecular formula C22H21Cl2FN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
PubChem CID164862084
Molecular FormulaC22H21Cl2FN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.06
IUPAC NameN-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
SMILESCN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN2O3S/c1-27(2)14-22(15-3-12-20(23)21(24)13-15)26-31(28,29)19-10-8-18(9-11-19)30-17-6-4-16(25)5-7-17/h3-13,22,26H,14H2,1-2H3
InChIKeyFAHSNMKJVXYRCL-UHFFFAOYSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329
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
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide (CID 164862084) is N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide is CN(C)CC(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The InChIKey is FAHSNMKJVXYRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3S/c1-27(2)14-22(15-3-12-20(23)21(24)13-15)26-31(28,29)19-10-8-18(9-11-19)30-17-6-4-16(25)5-7-17/h3-13,22,26H,14H2,1-2H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide has a molecular weight of 483.39 g/mol, XLogP of 5.51, 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-fluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 164862084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).