(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine

C26H27NO2S — CID 54763074

IUPAC(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
SMILESCC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C26H27NO2S/c1-19(2)14-24-17-27(30(28,29)26-12-8-20(3)9-13-26)18-25(24)16-21-10-11-22-6-4-5-7-23(22)15-21/h4-16,24H,17-18H2,1-3H3/b25-16+
InChIKeyLZALLPCJIPMEHE-PCLIKHOPSA-N
MW417.57 g/mol
LogP5.82
Rot. Bonds4

About (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine

(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine (PubChem CID 54763074) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine.

Molecular Properties

Compound Name(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
PubChem CID54763074
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Name(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
SMILESCC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C26H27NO2S/c1-19(2)14-24-17-27(30(28,29)26-12-8-20(3)9-13-26)18-25(24)16-21-10-11-22-6-4-5-7-23(22)15-21/h4-16,24H,17-18H2,1-3H3/b25-16+
InChIKeyLZALLPCJIPMEHE-PCLIKHOPSA-N
XLogP5.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine?
The IUPAC name of (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine (CID 54763074) is (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine.
What is the SMILES notation for (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine?
The canonical SMILES for (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine is CC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccc2ccccc2c1.
What is the InChIKey of (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine?
The InChIKey is LZALLPCJIPMEHE-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-19(2)14-24-17-27(30(28,29)26-12-8-20(3)9-13-26)18-25(24)16-21-10-11-22-6-4-5-7-23(22)15-21/h4-16,24H,17-18H2,1-3H3/b25-16+.
What are the key properties of (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine?
(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine has a molecular weight of 417.57 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine is sourced from PubChem (CID 54763074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).