bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate

C24H28N2O3S — CID 88686253

IUPACbis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H28N2O3S/c1-18-6-16-23(17-7-18)30(27,28)29-24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3
InChIKeyJQOQQESWMJUPEK-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.62
Rot. Bonds7

About bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate

bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 88686253) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID88686253
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namebis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H28N2O3S/c1-18-6-16-23(17-7-18)30(27,28)29-24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3
InChIKeyJQOQQESWMJUPEK-UHFFFAOYSA-N
XLogP4.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate 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

bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
CID 87503290
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate (CID 88686253) is bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is JQOQQESWMJUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-18-6-16-23(17-7-18)30(27,28)29-24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3.
What are the key properties of bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate?
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 424.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88686253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).