[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium

C17H20N3O2S+ — CID 9191393

IUPAC[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(2)13-16-5-3-15(4-6-16)12-19-23(21,22)17-9-7-14(11-18)8-10-17/h3-10,19H,12-13H2,1-2H3/p+1
InChIKeyGAMORXFAAHRVRF-UHFFFAOYSA-O
MW330.43 g/mol
LogP0.68
Rot. Bonds6

About [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium

[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium (PubChem CID 9191393) has the molecular formula C17H20N3O2S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
PubChem CID9191393
Molecular FormulaC17H20N3O2S+
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H19N3O2S/c1-20(2)13-16-5-3-15(4-6-16)12-19-23(21,22)17-9-7-14(11-18)8-10-17/h3-10,19H,12-13H2,1-2H3/p+1
InChIKeyGAMORXFAAHRVRF-UHFFFAOYSA-O
XLogP0.68
TPSA74.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(4-acetamidophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191327
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 103723821
4-cyano-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311549
N-[(4-cyanophenyl)methyl]-2-hydrazinylpyrimidine-5-sulfonamide
CID 62269124
3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322839
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191347
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-(benzylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109060608
N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 55261185
dimethyl-[[4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191357
dimethyl-[[4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 9191339

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium (CID 9191393) is [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium is C[NH+](C)Cc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium?
The InChIKey is GAMORXFAAHRVRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2S/c1-20(2)13-16-5-3-15(4-6-16)12-19-23(21,22)17-9-7-14(11-18)8-10-17/h3-10,19H,12-13H2,1-2H3/p+1.
What are the key properties of [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium?
[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium has a molecular weight of 330.43 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 9191393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).