3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine

C23H35NO2S — CID 10500564

IUPAC3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
SMILESC=C1C(=C(C)C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCCCC
InChIInChI=1S/C23H35NO2S/c1-6-7-8-9-10-11-12-23-20(5)22(18(2)3)17-24(23)27(25,26)21-15-13-19(4)14-16-21/h13-16,23H,5-12,17H2,1-4H3
InChIKeyJXRKMEFSQPCVRT-UHFFFAOYSA-N
MW389.61 g/mol
LogP6.01
Rot. Bonds9

About 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine

3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine (PubChem CID 10500564) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine.

Molecular Properties

Compound Name3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
PubChem CID10500564
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
SMILESC=C1C(=C(C)C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCCCC
InChIInChI=1S/C23H35NO2S/c1-6-7-8-9-10-11-12-23-20(5)22(18(2)3)17-24(23)27(25,26)21-15-13-19(4)14-16-21/h13-16,23H,5-12,17H2,1-4H3
InChIKeyJXRKMEFSQPCVRT-UHFFFAOYSA-N
XLogP6.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 56.01
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

2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705
(2R)-6-chloro-2-heptyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indole
CID 44603671
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine?
The IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine (CID 10500564) is 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine.
What is the SMILES notation for 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine?
The canonical SMILES for 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine is C=C1C(=C(C)C)CN(S(=O)(=O)c2ccc(C)cc2)C1CCCCCCCC.
What is the InChIKey of 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine?
The InChIKey is JXRKMEFSQPCVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-6-7-8-9-10-11-12-23-20(5)22(18(2)3)17-24(23)27(25,26)21-15-13-19(4)14-16-21/h13-16,23H,5-12,17H2,1-4H3.
What are the key properties of 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine?
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine has a molecular weight of 389.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine is sourced from PubChem (CID 10500564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).