trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide

C11H19BrN2O2S — CID 123816444

IUPACtrimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
SMILESCc1ccc(S(=O)(=O)NC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C11H19N2O2S.BrH/c1-10-5-7-11(8-6-10)16(14,15)12-9-13(2,3)4;/h5-8,12H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyRXNNSXBFIYDDLR-UHFFFAOYSA-M
MW323.26 g/mol
LogP-2.06
Rot. Bonds4

About trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide

trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide (PubChem CID 123816444) has the molecular formula C11H19BrN2O2S and a molecular weight of 323.26 g/mol. Its IUPAC name is trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
PubChem CID123816444
Molecular FormulaC11H19BrN2O2S
Molecular Weight323.26 g/mol
Exact Mass322.04
IUPAC Nametrimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
SMILESCc1ccc(S(=O)(=O)NC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C11H19N2O2S.BrH/c1-10-5-7-11(8-6-10)16(14,15)12-9-13(2,3)4;/h5-8,12H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyRXNNSXBFIYDDLR-UHFFFAOYSA-M
XLogP-2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
CID 11402591

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide?
The IUPAC name of trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide (CID 123816444) is trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide.
What is the SMILES notation for trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide?
The canonical SMILES for trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide is Cc1ccc(S(=O)(=O)NC[N+](C)(C)C)cc1.[Br-].
What is the InChIKey of trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide?
The InChIKey is RXNNSXBFIYDDLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O2S.BrH/c1-10-5-7-11(8-6-10)16(14,15)12-9-13(2,3)4;/h5-8,12H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide?
trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide has a molecular weight of 323.26 g/mol, XLogP of -2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide is sourced from PubChem (CID 123816444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).