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

C22H25NO2S — CID 54763073

IUPAC(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
SMILESCC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccccc1
InChIInChI=1S/C22H25NO2S/c1-17(2)13-20-15-23(16-21(20)14-19-7-5-4-6-8-19)26(24,25)22-11-9-18(3)10-12-22/h4-14,20H,15-16H2,1-3H3/b21-14+
InChIKeyUBKSOLIAJSBFHV-KGENOOAVSA-N
MW367.51 g/mol
LogP4.67
Rot. Bonds4

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

(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine (PubChem CID 54763073) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
PubChem CID54763073
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
SMILESCC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccccc1
InChIInChI=1S/C22H25NO2S/c1-17(2)13-20-15-23(16-21(20)14-19-7-5-4-6-8-19)26(24,25)22-11-9-18(3)10-12-22/h4-14,20H,15-16H2,1-3H3/b21-14+
InChIKeyUBKSOLIAJSBFHV-KGENOOAVSA-N
XLogP4.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.67
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

(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
CID 54763074
(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-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
2-[1-(4-methylphenyl)sulfonyl-4-(2-phenylethenylidene)pyrrolidin-3-yl]propan-2-ol
CID 135000596
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine?
The IUPAC name of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine (CID 54763073) is (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine.
What is the SMILES notation for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine?
The canonical SMILES for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine is CC(C)=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine?
The InChIKey is UBKSOLIAJSBFHV-KGENOOAVSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-17(2)13-20-15-23(16-21(20)14-19-7-5-4-6-8-19)26(24,25)22-11-9-18(3)10-12-22/h4-14,20H,15-16H2,1-3H3/b21-14+.
What are the key properties of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine?
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine has a molecular weight of 367.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine is sourced from PubChem (CID 54763073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).