methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate

C21H19NO4S — CID 102230040

IUPACmethyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-5-13-20(14-6-16)27(24,25)22-15-3-4-19(22)12-9-17-7-10-18(11-8-17)21(23)26-2/h3-15H,1-2H3/b12-9+
InChIKeyZBGYLOMQQVYIKZ-FMIVXFBMSA-N
MW381.45 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate

methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate (PubChem CID 102230040) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate
PubChem CID102230040
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-5-13-20(14-6-16)27(24,25)22-15-3-4-19(22)12-9-17-7-10-18(11-8-17)21(23)26-2/h3-15H,1-2H3/b12-9+
InChIKeyZBGYLOMQQVYIKZ-FMIVXFBMSA-N
XLogP3.99
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 1-(4-chlorophenyl)sulfonylpyrrole-2-carboxylate
CID 2741384
methyl 4-[(E)-[3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-ylidene]methyl]benzoate
CID 15835362
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate (CID 102230040) is methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate?
The InChIKey is ZBGYLOMQQVYIKZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-16-5-13-20(14-6-16)27(24,25)22-15-3-4-19(22)12-9-17-7-10-18(11-8-17)21(23)26-2/h3-15H,1-2H3/b12-9+.
What are the key properties of methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate is sourced from PubChem (CID 102230040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).