[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium

C21H32N3O2S+ — CID 7497783

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1C
InChIInChI=1S/C21H31N3O2S/c1-15-12-17(3)21(13-16(15)2)27(25,26)22-14-20(24(6)7)18-8-10-19(11-9-18)23(4)5/h8-13,20,22H,14H2,1-7H3/p+1/t20-/m0/s1
InChIKeyVHJQHGDVWNPKFZ-FQEVSTJZSA-O
MW390.57 g/mol
LogP1.84
Rot. Bonds7

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium (PubChem CID 7497783) has the molecular formula C21H32N3O2S+ and a molecular weight of 390.57 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
PubChem CID7497783
Molecular FormulaC21H32N3O2S+
Molecular Weight390.57 g/mol
Exact Mass390.22
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1C
InChIInChI=1S/C21H31N3O2S/c1-15-12-17(3)21(13-16(15)2)27(25,26)22-14-20(24(6)7)18-8-10-19(11-9-18)23(4)5/h8-13,20,22H,14H2,1-7H3/p+1/t20-/m0/s1
InChIKeyVHJQHGDVWNPKFZ-FQEVSTJZSA-O
XLogP1.84
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.84
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)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497927
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497827
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962689
[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-phenylethylsulfonylamino)ethyl]-dimethylazanium
CID 7497943
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118
N-(2-hydroxypropyl)-2,4,5-trimethylbenzenesulfonamide
CID 43845575
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium (CID 7497783) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium is Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1C.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
The InChIKey is VHJQHGDVWNPKFZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H31N3O2S/c1-15-12-17(3)21(13-16(15)2)27(25,26)22-14-20(24(6)7)18-8-10-19(11-9-18)23(4)5/h8-13,20,22H,14H2,1-7H3/p+1/t20-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium has a molecular weight of 390.57 g/mol, XLogP of 1.84, 7 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-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 7497783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).