ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate

C23H23NO5S — CID 102033252

IUPACethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2C)c1C(C)=O
InChIInChI=1S/C23H23NO5S/c1-5-29-23(26)20-14-24(30(27,28)18-12-10-15(2)11-13-18)22(21(20)17(4)25)19-9-7-6-8-16(19)3/h6-14H,5H2,1-4H3
InChIKeyLMVLFAQMWIPXAY-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.39
Rot. Bonds6

About ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate

ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate (PubChem CID 102033252) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
PubChem CID102033252
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Nameethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2C)c1C(C)=O
InChIInChI=1S/C23H23NO5S/c1-5-29-23(26)20-14-24(30(27,28)18-12-10-15(2)11-13-18)22(21(20)17(4)25)19-9-7-6-8-16(19)3/h6-14H,5H2,1-4H3
InChIKeyLMVLFAQMWIPXAY-UHFFFAOYSA-N
XLogP4.39
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
CID 174842450
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
ethyl 5-(2-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-4H-imidazole-2-carboxylate
CID 102584933
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 2-amino-4-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 25045668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate (CID 102033252) is ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate is CCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
The InChIKey is LMVLFAQMWIPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-5-29-23(26)20-14-24(30(27,28)18-12-10-15(2)11-13-18)22(21(20)17(4)25)19-9-7-6-8-16(19)3/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate?
ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 102033252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).