(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine

C37H39NO2S — CID 162399890

IUPAC(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(=C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)/C(=C/c3cc(C)cc(C)c3)C2)cc1
InChIInChI=1S/C37H39NO2S/c1-24-8-10-35(11-9-24)41(39,40)38-22-34(21-31-15-25(2)12-26(3)16-31)36(23-38)37(32-17-27(4)13-28(5)18-32)33-19-29(6)14-30(7)20-33/h8-21H,22-23H2,1-7H3/b34-21+
InChIKeyZRLYDWYHTKHPCV-KEIPNQJHSA-N
MW561.79 g/mol
LogP8.44
Rot. Bonds5

About (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine

(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 162399890) has the molecular formula C37H39NO2S and a molecular weight of 561.79 g/mol. Its IUPAC name is (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID162399890
Molecular FormulaC37H39NO2S
Molecular Weight561.79 g/mol
Exact Mass561.27
IUPAC Name(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(=C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)/C(=C/c3cc(C)cc(C)c3)C2)cc1
InChIInChI=1S/C37H39NO2S/c1-24-8-10-35(11-9-24)41(39,40)38-22-34(21-31-15-25(2)12-26(3)16-31)36(23-38)37(32-17-27(4)13-28(5)18-32)33-19-29(6)14-30(7)20-33/h8-21H,22-23H2,1-7H3/b34-21+
InChIKeyZRLYDWYHTKHPCV-KEIPNQJHSA-N
XLogP8.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 123255053
4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-ol
CID 25259017
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 162399890) is (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(=C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)/C(=C/c3cc(C)cc(C)c3)C2)cc1.
What is the InChIKey of (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is ZRLYDWYHTKHPCV-KEIPNQJHSA-N. The full InChI is InChI=1S/C37H39NO2S/c1-24-8-10-35(11-9-24)41(39,40)38-22-34(21-31-15-25(2)12-26(3)16-31)36(23-38)37(32-17-27(4)13-28(5)18-32)33-19-29(6)14-30(7)20-33/h8-21H,22-23H2,1-7H3/b34-21+.
What are the key properties of (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
(4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 561.79 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[bis(3,5-dimethylphenyl)methylidene]-4-[(3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 162399890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).