[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate

C26H28ClNO4S — CID 126128165

IUPAC[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
SMILESC=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO4S/c1-5-7-21-15-20(17-28-24-14-18(3)8-9-19(24)4)16-25(31-6-2)26(21)32-33(29,30)23-12-10-22(27)11-13-23/h5,8-16,28H,1,6-7,17H2,2-4H3
InChIKeyYIMVFCCIYRPUFQ-UHFFFAOYSA-N
MW486.03 g/mol
LogP6.46
Rot. Bonds10

About [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate

[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (PubChem CID 126128165) has the molecular formula C26H28ClNO4S and a molecular weight of 486.03 g/mol. Its IUPAC name is [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
PubChem CID126128165
Molecular FormulaC26H28ClNO4S
Molecular Weight486.03 g/mol
Exact Mass485.14
IUPAC Name[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
SMILESC=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO4S/c1-5-7-21-15-20(17-28-24-14-18(3)8-9-19(24)4)16-25(31-6-2)26(21)32-33(29,30)23-12-10-22(27)11-13-23/h5,8-16,28H,1,6-7,17H2,2-4H3
InChIKeyYIMVFCCIYRPUFQ-UHFFFAOYSA-N
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 56.46
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

[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
[4-[(3,4-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126119887
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
5-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122245
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
5-chloro-N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689
[2-ethoxy-4-[(4-phenoxyanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126127354
[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126125527
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (CID 126128165) is [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is C=CCc1cc(CNc2cc(C)ccc2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?
The InChIKey is YIMVFCCIYRPUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4S/c1-5-7-21-15-20(17-28-24-14-18(3)8-9-19(24)4)16-25(31-6-2)26(21)32-33(29,30)23-12-10-22(27)11-13-23/h5,8-16,28H,1,6-7,17H2,2-4H3.
What are the key properties of [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate has a molecular weight of 486.03 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126128165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).