methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

C32H32N2O6S — CID 66873811

IUPACmethyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CCC2=Cc1cccc(-c2cccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H32N2O6S/c1-21-11-14-25(15-12-21)41(37,38)34-28-16-13-23(26(28)20-29(34)30(35)39-5)18-22-8-6-9-24(19-22)27-10-7-17-33(27)31(36)40-32(2,3)4/h6-12,14-15,17-20H,13,16H2,1-5H3
InChIKeyKDMJZRNNKSDSLJ-UHFFFAOYSA-N
MW572.68 g/mol
LogP6.56
Rot. Bonds5

About methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873811) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID66873811
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CCC2=Cc1cccc(-c2cccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H32N2O6S/c1-21-11-14-25(15-12-21)41(37,38)34-28-16-13-23(26(28)20-29(34)30(35)39-5)18-22-8-6-9-24(19-22)27-10-7-17-33(27)31(36)40-32(2,3)4/h6-12,14-15,17-20H,13,16H2,1-5H3
InChIKeyKDMJZRNNKSDSLJ-UHFFFAOYSA-N
XLogP6.56
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl (4E)-4-[[3-(4-hydroxyphenyl)phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873504
methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873736
methyl 4-[[3-[4-(hydroxymethyl)phenyl]phenyl]methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873869
tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
CID 56839230
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
CID 69126541
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 149302059
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
tert-butyl 2-[5-[(5-ethylpyrazol-1-yl)methylsulfamoyl]-2-methoxyphenyl]pyrrole-1-carboxylate
CID 139733660
methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 10342190

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (CID 66873811) is methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)CCC2=Cc1cccc(-c2cccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is KDMJZRNNKSDSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-21-11-14-25(15-12-21)41(37,38)34-28-16-13-23(26(28)20-29(34)30(35)39-5)18-22-8-6-9-24(19-22)27-10-7-17-33(27)31(36)40-32(2,3)4/h6-12,14-15,17-20H,13,16H2,1-5H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 572.68 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-4-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]phenyl]methylidene]-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).