ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate

C26H29NO5S — CID 102049793

IUPACethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate
SMILESC=CC1=C(C(/C=C/c2ccc(OC)cc2)C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H29NO5S/c1-5-21-17-27(33(29,30)23-14-7-19(3)8-15-23)18-25(21)24(26(28)32-6-2)16-11-20-9-12-22(31-4)13-10-20/h5,7-16,24H,1,6,17-18H2,2-4H3/b16-11+
InChIKeyUVQSHNGOORGNLK-LFIBNONCSA-N
MW467.59 g/mol
LogP4.38
Rot. Bonds9

About ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate

ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate (PubChem CID 102049793) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate
PubChem CID102049793
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Nameethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate
SMILESC=CC1=C(C(/C=C/c2ccc(OC)cc2)C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H29NO5S/c1-5-21-17-27(33(29,30)23-14-7-19(3)8-15-23)18-25(21)24(26(28)32-6-2)16-11-20-9-12-22(31-4)13-10-20/h5,7-16,24H,1,6,17-18H2,2-4H3/b16-11+
InChIKeyUVQSHNGOORGNLK-LFIBNONCSA-N
XLogP4.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate
CID 134999267
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972
ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
CID 102471778
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
CID 101369033
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate (CID 102049793) is ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate is C=CC1=C(C(/C=C/c2ccc(OC)cc2)C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate?
The InChIKey is UVQSHNGOORGNLK-LFIBNONCSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-5-21-17-27(33(29,30)23-14-7-19(3)8-15-23)18-25(21)24(26(28)32-6-2)16-11-20-9-12-22(31-4)13-10-20/h5,7-16,24H,1,6,17-18H2,2-4H3/b16-11+.
What are the key properties of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate?
ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate has a molecular weight of 467.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 102049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).