[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium

C20H30N3O2S+ — CID 7497827

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H29N3O2S/c1-6-16-7-13-19(14-8-16)26(24,25)21-15-20(23(4)5)17-9-11-18(12-10-17)22(2)3/h7-14,20-21H,6,15H2,1-5H3/p+1/t20-/m0/s1
InChIKeyFVJPRVAFAZLEGJ-FQEVSTJZSA-O
MW376.55 g/mol
LogP1.48
Rot. Bonds8

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium (PubChem CID 7497827) has the molecular formula C20H30N3O2S+ and a molecular weight of 376.55 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
PubChem CID7497827
Molecular FormulaC20H30N3O2S+
Molecular Weight376.55 g/mol
Exact Mass376.21
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H29N3O2S/c1-6-16-7-13-19(14-8-16)26(24,25)21-15-20(23(4)5)17-9-11-18(12-10-17)22(2)3/h7-14,20-21H,6,15H2,1-5H3/p+1/t20-/m0/s1
InChIKeyFVJPRVAFAZLEGJ-FQEVSTJZSA-O
XLogP1.48
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497927
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497783
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227
[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-phenylethylsulfonylamino)ethyl]-dimethylazanium
CID 7497943
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 51169696
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[(2S)-3-amino-2-methylpropyl]-4-(dimethylamino)benzenesulfonamide
CID 139490777
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-ethylbenzenesulfonamide
CID 110663517
ethyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]sulfamoyl]benzoate
CID 51969738

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium (CID 7497827) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium is CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The InChIKey is FVJPRVAFAZLEGJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H29N3O2S/c1-6-16-7-13-19(14-8-16)26(24,25)21-15-20(23(4)5)17-9-11-18(12-10-17)22(2)3/h7-14,20-21H,6,15H2,1-5H3/p+1/t20-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium has a molecular weight of 376.55 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 7497827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).