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

C22H23ClN2O3S — CID 164861964

IUPACN-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide
SMILESCN(C)C[C@H](c1ccc(Cl)cc1)c1ccc(ONS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-25(2)16-22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)28-24-29(26,27)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-/m1/s1
InChIKeyGPWUEJBIDSYNIF-JOCHJYFZSA-N
MW430.96 g/mol
LogP4.31
Rot. Bonds8

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

N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide (PubChem CID 164861964) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide
PubChem CID164861964
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC NameN-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide
SMILESCN(C)C[C@H](c1ccc(Cl)cc1)c1ccc(ONS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-25(2)16-22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)28-24-29(26,27)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-/m1/s1
InChIKeyGPWUEJBIDSYNIF-JOCHJYFZSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide
CID 164861852
2-(4-chlorophenyl)-N,N-dimethyl-2-(4-methylphenyl)ethanamine
CID 143374115
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[2,3-bis(4-chlorophenyl)butyl]benzenesulfonamide
CID 69331280
N-[2-(dimethylamino)-1-phenylethyl]-4-methoxybenzenesulfonamide
CID 54774542
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 154511661
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
2-(4-chlorophenoxy)-N-[(1R)-2-(dimethylamino)-1-phenylethyl]acetamide
CID 8936319
N-(2-chloroethoxy)benzenesulfonamide
CID 70360166

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide?
The IUPAC name of N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide (CID 164861964) is N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide is CN(C)C[C@H](c1ccc(Cl)cc1)c1ccc(ONS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide?
The InChIKey is GPWUEJBIDSYNIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-25(2)16-22(17-8-12-19(23)13-9-17)18-10-14-20(15-11-18)28-24-29(26,27)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide?
N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 164861964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).