3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C22H33NO2S — CID 11783705

IUPAC3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=CC(C)C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC
InChIInChI=1S/C22H33NO2S/c1-6-8-9-10-11-21-22(18(4)7-2)19(5)16-23(21)26(24,25)20-14-12-17(3)13-15-20/h7,12-15,18,21H,2,6,8-11,16H2,1,3-5H3
InChIKeyVVTPWXLSSKRKJR-UHFFFAOYSA-N
MW375.58 g/mol
LogP5.48
Rot. Bonds9

About 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 11783705) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID11783705
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC Name3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESC=CC(C)C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC
InChIInChI=1S/C22H33NO2S/c1-6-8-9-10-11-21-22(18(4)7-2)19(5)16-23(21)26(24,25)20-14-12-17(3)13-15-20/h7,12-15,18,21H,2,6,8-11,16H2,1,3-5H3
InChIKeyVVTPWXLSSKRKJR-UHFFFAOYSA-N
XLogP5.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.48
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

2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
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CID 10500564
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 11783705) is 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is C=CC(C)C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC.
What is the InChIKey of 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is VVTPWXLSSKRKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-6-8-9-10-11-21-22(18(4)7-2)19(5)16-23(21)26(24,25)20-14-12-17(3)13-15-20/h7,12-15,18,21H,2,6,8-11,16H2,1,3-5H3.
What are the key properties of 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 375.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 11783705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).