2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate

C24H26N2O4S — CID 59217428

IUPAC2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(/C=C/c3ccc(N(C)C)cc3)cn2)cc1
InChIInChI=1S/C24H26N2O4S/c1-19-4-13-23(14-5-19)31(27,28)30-17-16-29-24-15-10-21(18-25-24)7-6-20-8-11-22(12-9-20)26(2)3/h4-15,18H,16-17H2,1-3H3/b7-6+
InChIKeyVNCWYBSBKMUHOK-VOTSOKGWSA-N
MW438.55 g/mol
LogP4.41
Rot. Bonds9

About 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate

2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 59217428) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID59217428
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(/C=C/c3ccc(N(C)C)cc3)cn2)cc1
InChIInChI=1S/C24H26N2O4S/c1-19-4-13-23(14-5-19)31(27,28)30-17-16-29-24-15-10-21(18-25-24)7-6-20-8-11-22(12-9-20)26(2)3/h4-15,18H,16-17H2,1-3H3/b7-6+
InChIKeyVNCWYBSBKMUHOK-VOTSOKGWSA-N
XLogP4.41
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 123418312
CID 123418312
2-[2-[2-[[5-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 75218428
2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 11656939
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate
CID 130408391
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427
[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid
CID 67455025
2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 162502732
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate (CID 59217428) is 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(/C=C/c3ccc(N(C)C)cc3)cn2)cc1.
What is the InChIKey of 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is VNCWYBSBKMUHOK-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-19-4-13-23(14-5-19)31(27,28)30-17-16-29-24-15-10-21(18-25-24)7-6-20-8-11-22(12-9-20)26(2)3/h4-15,18H,16-17H2,1-3H3/b7-6+.
What are the key properties of 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 438.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59217428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).