methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

C24H23NO4S — CID 66873736

IUPACmethyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CC/C2=C\c1cccc(C)c1
InChIInChI=1S/C24H23NO4S/c1-16-7-10-20(11-8-16)30(27,28)25-22-12-9-19(14-18-6-4-5-17(2)13-18)21(22)15-23(25)24(26)29-3/h4-8,10-11,13-15H,9,12H2,1-3H3/b19-14+
InChIKeyLQHKNHSMQOWFLP-XMHGGMMESA-N
MW421.52 g/mol
LogP4.62
Rot. Bonds4

About methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873736) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID66873736
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namemethyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CC/C2=C\c1cccc(C)c1
InChIInChI=1S/C24H23NO4S/c1-16-7-10-20(11-8-16)30(27,28)25-22-12-9-19(14-18-6-4-5-17(2)13-18)21(22)15-23(25)24(26)29-3/h4-8,10-11,13-15H,9,12H2,1-3H3/b19-14+
InChIKeyLQHKNHSMQOWFLP-XMHGGMMESA-N
XLogP4.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (CID 66873736) is methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CC/C2=C\c1cccc(C)c1.
What is the InChIKey of methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is LQHKNHSMQOWFLP-XMHGGMMESA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16-7-10-20(11-8-16)30(27,28)25-22-12-9-19(14-18-6-4-5-17(2)13-18)21(22)15-23(25)24(26)29-3/h4-8,10-11,13-15H,9,12H2,1-3H3/b19-14+.
What are the key properties of methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).