2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane

C19H29NO2S — CID 134851500

IUPAC2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
SMILESCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)C2CCC1C2
InChIInChI=1S/C19H29NO2S/c1-3-4-5-6-17-14-20(18-10-9-16(17)13-18)23(21,22)19-11-7-15(2)8-12-19/h7-8,11-12,16-18H,3-6,9-10,13-14H2,1-2H3
InChIKeyPOKAOGWFTVZUCE-UHFFFAOYSA-N
MW335.51 g/mol
LogP4.36
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane

2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane (PubChem CID 134851500) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
PubChem CID134851500
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
SMILESCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)C2CCC1C2
InChIInChI=1S/C19H29NO2S/c1-3-4-5-6-17-14-20(18-10-9-16(17)13-18)23(21,22)19-11-7-15(2)8-12-19/h7-8,11-12,16-18H,3-6,9-10,13-14H2,1-2H3
InChIKeyPOKAOGWFTVZUCE-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.36
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

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
CID 10500564
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
CID 10905200
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane (CID 134851500) is 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane is CCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)C2CCC1C2.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane?
The InChIKey is POKAOGWFTVZUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-3-4-5-6-17-14-20(18-10-9-16(17)13-18)23(21,22)19-11-7-15(2)8-12-19/h7-8,11-12,16-18H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane?
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane has a molecular weight of 335.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane is sourced from PubChem (CID 134851500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).