(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

C19H25NO2S — CID 11186588

IUPAC(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C/CCCC
InChIInChI=1S/C19H25NO2S/c1-4-5-6-7-8-9-18-15-20(14-17(18)3)23(21,22)19-12-10-16(2)11-13-19/h7-13H,3-6,14-15H2,1-2H3/b8-7+,18-9-
InChIKeyPAYJNVKCPCUIHC-ZYJVETHYSA-N
MW331.48 g/mol
LogP4.23
Rot. Bonds6

About (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 11186588) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID11186588
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C/CCCC
InChIInChI=1S/C19H25NO2S/c1-4-5-6-7-8-9-18-15-20(14-17(18)3)23(21,22)19-12-10-16(2)11-13-19/h7-13H,3-6,14-15H2,1-2H3/b8-7+,18-9-
InChIKeyPAYJNVKCPCUIHC-ZYJVETHYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triethoxy-[(E)-[4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl]silane
CID 101268462
trimethyl-[[(4E)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 45115064
trimethyl-[(Z)-[(4Z)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 177387514
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
CID 101369033
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (CID 11186588) is (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C/C=C/CCCC.
What is the InChIKey of (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is PAYJNVKCPCUIHC-ZYJVETHYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-4-5-6-7-8-9-18-15-20(14-17(18)3)23(21,22)19-12-10-16(2)11-13-19/h7-13H,3-6,14-15H2,1-2H3/b8-7+,18-9-.
What are the key properties of (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
(3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 331.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-hept-2-enylidene]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 11186588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).