2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole

C21H31NO2S — CID 11068432

IUPAC2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
SMILESC=CCC1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC
InChIInChI=1S/C21H31NO2S/c1-5-7-8-9-11-21-20(10-6-2)18(4)16-22(21)25(23,24)19-14-12-17(3)13-15-19/h6,12-15,21H,2,5,7-11,16H2,1,3-4H3
InChIKeyGVHJHKVGWMAPRB-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.23
Rot. Bonds9

About 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole

2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole (PubChem CID 11068432) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
PubChem CID11068432
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
SMILESC=CCC1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC
InChIInChI=1S/C21H31NO2S/c1-5-7-8-9-11-21-20(10-6-2)18(4)16-22(21)25(23,24)19-14-12-17(3)13-15-19/h6,12-15,21H,2,5,7-11,16H2,1,3-4H3
InChIKeyGVHJHKVGWMAPRB-UHFFFAOYSA-N
XLogP5.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.23
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

3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
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
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole?
The IUPAC name of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole (CID 11068432) is 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole.
What is the SMILES notation for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole?
The canonical SMILES for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole is C=CCC1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCC.
What is the InChIKey of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole?
The InChIKey is GVHJHKVGWMAPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-5-7-8-9-11-21-20(10-6-2)18(4)16-22(21)25(23,24)19-14-12-17(3)13-15-19/h6,12-15,21H,2,5,7-11,16H2,1,3-4H3.
What are the key properties of 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole?
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole has a molecular weight of 361.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole is sourced from PubChem (CID 11068432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).