[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C20H30N3O4S+ — CID 7497813

IUPAC[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C20H29N3O4S/c1-22(2)16-9-7-15(8-10-16)18(23(3)4)14-21-28(24,25)17-11-12-19(26-5)20(13-17)27-6/h7-13,18,21H,14H2,1-6H3/p+1/t18-/m0/s1
InChIKeyRXOMVNPONLWTKJ-SFHVURJKSA-O
MW408.54 g/mol
LogP0.93
Rot. Bonds9

About [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7497813) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol. Its IUPAC name is [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7497813
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC
InChIInChI=1S/C20H29N3O4S/c1-22(2)16-9-7-15(8-10-16)18(23(3)4)14-21-28(24,25)17-11-12-19(26-5)20(13-17)27-6/h7-13,18,21H,14H2,1-6H3/p+1/t18-/m0/s1
InChIKeyRXOMVNPONLWTKJ-SFHVURJKSA-O
XLogP0.93
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497827
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497783
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
CID 90554337
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 20962682
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496032
[(1S)-1-(3,4-dimethoxyphenyl)-2-(methanesulfonamido)ethyl]-dimethylazanium
CID 7874366
[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497927
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 51169700
3,4-dimethoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824781
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 7498021
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3,4-dimethoxybenzenesulfonamide
CID 90623899

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7497813) is [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC.
What is the InChIKey of [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is RXOMVNPONLWTKJ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H29N3O4S/c1-22(2)16-9-7-15(8-10-16)18(23(3)4)14-21-28(24,25)17-11-12-19(26-5)20(13-17)27-6/h7-13,18,21H,14H2,1-6H3/p+1/t18-/m0/s1.
What are the key properties of [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 408.54 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7497813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).