2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate

C26H25NO4S — CID 54481432

IUPAC2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(C=Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-3-26(28)31-20-19-27(2)23-15-11-21(12-16-23)9-10-22-13-17-25(18-14-22)32(29,30)24-7-5-4-6-8-24/h3-18H,1,19-20H2,2H3
InChIKeyXPGGWVRTINIHRT-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.86
Rot. Bonds9

About 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate

2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate (PubChem CID 54481432) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate
PubChem CID54481432
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(C=Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H25NO4S/c1-3-26(28)31-20-19-27(2)23-15-11-21(12-16-23)9-10-22-13-17-25(18-14-22)32(29,30)24-7-5-4-6-8-24/h3-18H,1,19-20H2,2H3
InChIKeyXPGGWVRTINIHRT-UHFFFAOYSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]sulfonylphenyl]ethenyl]aniline
CID 102299060
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
magnesium;2-(dimethylamino)ethyl prop-2-enoate;methanidylbenzene;chloride
CID 174747752
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 59899751
2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate
CID 153469214
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate (CID 54481432) is 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)c1ccc(C=Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate?
The InChIKey is XPGGWVRTINIHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-3-26(28)31-20-19-27(2)23-15-11-21(12-16-23)9-10-22-13-17-25(18-14-22)32(29,30)24-7-5-4-6-8-24/h3-18H,1,19-20H2,2H3.
What are the key properties of 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate?
2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate has a molecular weight of 447.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(benzenesulfonyl)phenyl]ethenyl]-N-methylanilino]ethyl prop-2-enoate is sourced from PubChem (CID 54481432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).