3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane

C18H29N3O2S — CID 22141270

IUPAC3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(NS(N)(=O)=O)c1
InChIInChI=1S/C18H29N3O2S/c1-3-4-5-6-10-21-12-16-17(13-21)18(16,2)14-8-7-9-15(11-14)20-24(19,22)23/h7-9,11,16-17,20H,3-6,10,12-13H2,1-2H3,(H2,19,22,23)
InChIKeySLNRXMQYXWGJRX-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.70
Rot. Bonds8

About 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane

3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 22141270) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID22141270
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(NS(N)(=O)=O)c1
InChIInChI=1S/C18H29N3O2S/c1-3-4-5-6-10-21-12-16-17(13-21)18(16,2)14-8-7-9-15(11-14)20-24(19,22)23/h7-9,11,16-17,20H,3-6,10,12-13H2,1-2H3,(H2,19,22,23)
InChIKeySLNRXMQYXWGJRX-UHFFFAOYSA-N
XLogP2.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
N-[3-[6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
CID 22141371
N-[3-[3-(3-cyclohexylpropyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22141351
ethanesulfonyl chloride;3-(6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]ethanesulfonamide
CID 157109541
3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline
CID 59898046
3-(3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;methanesulfonyl chloride
CID 160823618
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen
CID 159192287
3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]aniline;N-[3-[3-hexyl-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;methanesulfonyl chloride
CID 157411743
3-hexyl-6-[3-[1-hydroxy-2-(sulfinoamino)ethyl]phenyl]-6-methyl-3-azabicyclo[3.1.0]hexane
CID 90769630
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane (CID 22141270) is 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane is CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(N)(=O)=O)c1.
What is the InChIKey of 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SLNRXMQYXWGJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-4-5-6-10-21-12-16-17(13-21)18(16,2)14-8-7-9-15(11-14)20-24(19,22)23/h7-9,11,16-17,20H,3-6,10,12-13H2,1-2H3,(H2,19,22,23).
What are the key properties of 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane?
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 351.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 22141270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).