[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate

C23H25NO4S — CID 126122179

IUPAC[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccccc2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-4-27-23-15-19(16-24-21-8-6-5-7-18(21)3)11-14-22(23)28-29(25,26)20-12-9-17(2)10-13-20/h5-15,24H,4,16H2,1-3H3
InChIKeyHVSKSJLCXXHULC-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.08
Rot. Bonds8

About [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126122179) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126122179
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(CNc2ccccc2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-4-27-23-15-19(16-24-21-8-6-5-7-18(21)3)11-14-22(23)28-29(25,26)20-12-9-17(2)10-13-20/h5-15,24H,4,16H2,1-3H3
InChIKeyHVSKSJLCXXHULC-UHFFFAOYSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.08
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

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126125527
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122638
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126128594
[4-[(4-chlorophenyl)methylamino]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546225
4-ethoxy-3-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 4214214
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate (CID 126122179) is [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(CNc2ccccc2C)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is HVSKSJLCXXHULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-4-27-23-15-19(16-24-21-8-6-5-7-18(21)3)11-14-22(23)28-29(25,26)20-12-9-17(2)10-13-20/h5-15,24H,4,16H2,1-3H3.
What are the key properties of [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 411.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126122179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).