3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane

C20H32N2O3S — CID 90769630

IUPAC3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(C(O)CNS(=O)O)c1
InChIInChI=1S/C20H32N2O3S/c1-3-4-5-6-10-22-13-17-18(14-22)20(17,2)16-9-7-8-15(11-16)19(23)12-21-26(24)25/h7-9,11,17-19,21,23H,3-6,10,12-14H2,1-2H3,(H,24,25)
InChIKeyXOLLNGXWLRAYNC-UHFFFAOYSA-N
MW380.55 g/mol
LogP2.85
Rot. Bonds10

About 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane

3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 90769630) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID90769630
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(C(O)CNS(=O)O)c1
InChIInChI=1S/C20H32N2O3S/c1-3-4-5-6-10-22-13-17-18(14-22)20(17,2)16-9-7-8-15(11-16)19(23)12-21-26(24)25/h7-9,11,17-19,21,23H,3-6,10,12-14H2,1-2H3,(H,24,25)
InChIKeyXOLLNGXWLRAYNC-UHFFFAOYSA-N
XLogP2.85
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
lithium;alumane;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-hydroxyethanesulfonamide;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]-2-oxopropane-1-sulfonamide;hydride;molecular hydrogen
CID 161456647
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-(propan-2-ylsulfamoyl)aniline;N-methylpropan-2-amine;molecular hydrogen
CID 160705926
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 22141201
N-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
3-hexyl-6-[2-[2-[3-hexyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]ethyl]-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 91053876
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]tetradecanamide
CID 71458404
1-(3-cyclopropylphenyl)heptan-1-ol
CID 79980321
1-(3-cyclopropylphenyl)undecan-1-ol
CID 79973186

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane (CID 90769630) is 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane is CCCCCCN1CC2C(C1)C2(C)c1cccc(C(O)CNS(=O)O)c1.
What is the InChIKey of 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is XOLLNGXWLRAYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-3-4-5-6-10-22-13-17-18(14-22)20(17,2)16-9-7-8-15(11-16)19(23)12-21-26(24)25/h7-9,11,17-19,21,23H,3-6,10,12-14H2,1-2H3,(H,24,25).
What are the key properties of 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane?
3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 380.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90769630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).