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

C25H27NO4S — CID 135000957

IUPACethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
SMILESC=CC1=C(C(/C=C/c2ccccc2)C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H27NO4S/c1-4-21-17-26(31(28,29)22-14-11-19(3)12-15-22)18-24(21)23(25(27)30-5-2)16-13-20-9-7-6-8-10-20/h4,6-16,23H,1,5,17-18H2,2-3H3/b16-13+
InChIKeyWVRBLHVJNVVKEK-DTQAZKPQSA-N
MW437.56 g/mol
LogP4.37
Rot. Bonds8

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

ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate (PubChem CID 135000957) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
PubChem CID135000957
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Nameethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
SMILESC=CC1=C(C(/C=C/c2ccccc2)C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H27NO4S/c1-4-21-17-26(31(28,29)22-14-11-19(3)12-15-22)18-24(21)23(25(27)30-5-2)16-13-20-9-7-6-8-10-20/h4,6-16,23H,1,5,17-18H2,2-3H3/b16-13+
InChIKeyWVRBLHVJNVVKEK-DTQAZKPQSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 257103
Ethyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 735899
Ethyl 1-[(3,4-dimethylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1090993
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
Ethyl 1-[2-methyl-2-[(4-methylphenyl)sulfonylamino]propyl]piperidine-4-carboxylate
CID 2320108
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylsulfonyl)-5-ethoxy-
CID 3086712
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
Ethyl 3-{N-[(2-fluorophenyl)methyl]4-methylbenzenesulfonamido}propanoate
CID 4179072

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate?
The IUPAC name of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate (CID 135000957) is ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate is C=CC1=C(C(/C=C/c2ccccc2)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-phenylbut-3-enoate?
The InChIKey is WVRBLHVJNVVKEK-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-4-21-17-26(31(28,29)22-14-11-19(3)12-15-22)18-24(21)23(25(27)30-5-2)16-13-20-9-7-6-8-10-20/h4,6-16,23H,1,5,17-18H2,2-3H3/b16-13+.
What are the key properties of ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate?
ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate has a molecular weight of 437.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-phenylbut-3-enoate is sourced from PubChem (CID 135000957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).