4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C19H25NO2S — CID 102462603

IUPAC4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=CCCCCC1C=C(C=C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO2S/c1-4-6-7-8-9-18-14-17(5-2)15-20(18)23(21,22)19-12-10-16(3)11-13-19/h4-5,10-14,18H,1-2,6-9,15H2,3H3
InChIKeyROWNRWFOMWTDGM-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.23
Rot. Bonds8

About 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 102462603) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID102462603
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=CCCCCC1C=C(C=C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO2S/c1-4-6-7-8-9-18-14-17(5-2)15-20(18)23(21,22)19-12-10-16(3)11-13-19/h4-5,10-14,18H,1-2,6-9,15H2,3H3
InChIKeyROWNRWFOMWTDGM-UHFFFAOYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane
CID 101197765
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CID 102594700
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
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CID 134965346
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
CID 10643814
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 102462603) is 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is C=CCCCCC1C=C(C=C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is ROWNRWFOMWTDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-4-6-7-8-9-18-14-17(5-2)15-20(18)23(21,22)19-12-10-16(3)11-13-19/h4-5,10-14,18H,1-2,6-9,15H2,3H3.
What are the key properties of 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 331.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 102462603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).