[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate

C25H27NO4S — CID 126118827

IUPAC[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-4-11-21-16-20(18-26-23-15-10-9-12-19(23)3)17-24(29-5-2)25(21)30-31(27,28)22-13-7-6-8-14-22/h4,6-10,12-17,26H,1,5,11,18H2,2-3H3
InChIKeyGNBCHNPKXAXUBI-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.50
Rot. Bonds10

About [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate

[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126118827) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126118827
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27NO4S/c1-4-11-21-16-20(18-26-23-15-10-9-12-19(23)3)17-24(29-5-2)25(21)30-31(27,28)22-13-7-6-8-14-22/h4,6-10,12-17,26H,1,5,11,18H2,2-3H3
InChIKeyGNBCHNPKXAXUBI-UHFFFAOYSA-N
XLogP5.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126128165
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122526
[2-ethoxy-4-[(2-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122179
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate (CID 126118827) is [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is GNBCHNPKXAXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-4-11-21-16-20(18-26-23-15-10-9-12-19(23)3)17-24(29-5-2)25(21)30-31(27,28)22-13-7-6-8-14-22/h4,6-10,12-17,26H,1,5,11,18H2,2-3H3.
What are the key properties of [2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 437.56 g/mol, XLogP of 5.50, 10 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]-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126118827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).