benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide

C22H27N2O2S+ — CID 158280151

IUPACbenzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1.C[N+](C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H18N.C7H9NO2S/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;1-8-11(9,10)7-5-3-2-4-6-7/h3-12H,13H2,1-2H3;2-6,8H,1H3/q+1;
InChIKeyGKCOVSIMPUIGPH-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.05
Rot. Bonds5

About benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide

benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide (PubChem CID 158280151) has the molecular formula C22H27N2O2S+ and a molecular weight of 383.54 g/mol. Its IUPAC name is benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide.

Molecular Properties

Compound Namebenzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide
PubChem CID158280151
Molecular FormulaC22H27N2O2S+
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Namebenzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1.C[N+](C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H18N.C7H9NO2S/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;1-8-11(9,10)7-5-3-2-4-6-7/h3-12H,13H2,1-2H3;2-6,8H,1H3/q+1;
InChIKeyGKCOVSIMPUIGPH-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;N-methylbenzenesulfonamide
CID 159487495
4-[(benzylamino)methyl]-N-methylbenzenesulfonamide
CID 139319386
benzenesulfonylmethyl-dimethyl-phenylazanium
CID 58225844
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
[4-[dimethyl-[(4-phenylphenyl)methyl]azaniumyl]phenyl]-dimethyl-[(4-phenylphenyl)methyl]azanium
CID 154623453
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium
CID 91381608
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
CID 87882196
CID 87882196
N-methyl-4-phenacylbenzenesulfonamide
CID 63199150
4-(methylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 51218673
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide?
The IUPAC name of benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide (CID 158280151) is benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide.
What is the SMILES notation for benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide?
The canonical SMILES for benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1.C[N+](C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide?
The InChIKey is GKCOVSIMPUIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N.C7H9NO2S/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;1-8-11(9,10)7-5-3-2-4-6-7/h3-12H,13H2,1-2H3;2-6,8H,1H3/q+1;.
What are the key properties of benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide?
benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide has a molecular weight of 383.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide is sourced from PubChem (CID 158280151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).