N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide

C21H28Cl2N2O2S — CID 164862329

IUPACN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)N[C@@H](CN(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H28Cl2N2O2S/c1-4-5-6-7-16-8-11-18(12-9-16)28(26,27)24-21(15-25(2)3)17-10-13-19(22)20(23)14-17/h8-14,21,24H,4-7,15H2,1-3H3/t21-/m0/s1
InChIKeyQBIMHWDJWRRBMY-NRFANRHFSA-N
MW443.44 g/mol
LogP5.31
Rot. Bonds10

About N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide (PubChem CID 164862329) has the molecular formula C21H28Cl2N2O2S and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
PubChem CID164862329
Molecular FormulaC21H28Cl2N2O2S
Molecular Weight443.44 g/mol
Exact Mass442.12
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)N[C@@H](CN(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H28Cl2N2O2S/c1-4-5-6-7-16-8-11-18(12-9-16)28(26,27)24-21(15-25(2)3)17-10-13-19(22)20(23)14-17/h8-14,21,24H,4-7,15H2,1-3H3/t21-/m0/s1
InChIKeyQBIMHWDJWRRBMY-NRFANRHFSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[1-(3,4-dichlorophenyl)-2-[methyl(pentyl)amino]ethyl]benzenesulfonamide
CID 171593382
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
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-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
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-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]naphthalene-1-sulfonamide
CID 164862540
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide (CID 164862329) is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)N[C@@H](CN(C)C)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is QBIMHWDJWRRBMY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2S/c1-4-5-6-7-16-8-11-18(12-9-16)28(26,27)24-21(15-25(2)3)17-10-13-19(22)20(23)14-17/h8-14,21,24H,4-7,15H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide?
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 443.44 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 164862329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).