[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

C24H26BrNO4S — CID 126128594

IUPAC[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-20-9-8-17(3)18(4)12-20)13-22(25)24(23)30-31(27,28)21-10-6-16(2)7-11-21/h6-14,26H,5,15H2,1-4H3
InChIKeyXEYKUVDRYBLRHN-UHFFFAOYSA-N
MW504.45 g/mol
LogP6.15
Rot. Bonds8

About [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126128594) has the molecular formula C24H26BrNO4S and a molecular weight of 504.45 g/mol. Its IUPAC name is [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126128594
Molecular FormulaC24H26BrNO4S
Molecular Weight504.45 g/mol
Exact Mass503.08
IUPAC Name[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-20-9-8-17(3)18(4)12-20)13-22(25)24(23)30-31(27,28)21-10-6-16(2)7-11-21/h6-14,26H,5,15H2,1-4H3
InChIKeyXEYKUVDRYBLRHN-UHFFFAOYSA-N
XLogP6.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126125527
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
N-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126119216

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (CID 126128594) is [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is XEYKUVDRYBLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-20-9-8-17(3)18(4)12-20)13-22(25)24(23)30-31(27,28)21-10-6-16(2)7-11-21/h6-14,26H,5,15H2,1-4H3.
What are the key properties of [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 504.45 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126128594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).