4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium

C22H31Cl2N2O2S+ — CID 59780870

IUPAC4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
SMILESCc1cc(C)cc(CN(CCCC[N+](C)(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H31Cl2N2O2S/c1-17-12-18(2)14-19(13-17)16-25(10-6-7-11-26(3,4)5)29(27,28)20-8-9-21(23)22(24)15-20/h8-9,12-15H,6-7,10-11,16H2,1-5H3/q+1
InChIKeyIEAFDZUKPWYPBL-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.29
Rot. Bonds9

About 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium

4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium (PubChem CID 59780870) has the molecular formula C22H31Cl2N2O2S+ and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
PubChem CID59780870
Molecular FormulaC22H31Cl2N2O2S+
Molecular Weight458.48 g/mol
Exact Mass457.15
IUPAC Name4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
SMILESCc1cc(C)cc(CN(CCCC[N+](C)(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H31Cl2N2O2S/c1-17-12-18(2)14-19(13-17)16-25(10-6-7-11-26(3,4)5)29(27,28)20-8-9-21(23)22(24)15-20/h8-9,12-15H,6-7,10-11,16H2,1-5H3/q+1
InChIKeyIEAFDZUKPWYPBL-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide
CID 59780892
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
CID 63397566
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 126010026
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
CID 59780734
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium?
The IUPAC name of 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium (CID 59780870) is 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium?
The canonical SMILES for 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium is Cc1cc(C)cc(CN(CCCC[N+](C)(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium?
The InChIKey is IEAFDZUKPWYPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N2O2S/c1-17-12-18(2)14-19(13-17)16-25(10-6-7-11-26(3,4)5)29(27,28)20-8-9-21(23)22(24)15-20/h8-9,12-15H,6-7,10-11,16H2,1-5H3/q+1.
What are the key properties of 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium?
4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium has a molecular weight of 458.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 59780870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).