N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C22H29N3O3S — CID 59113227

IUPACN-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCOc3ccc(N)cc3)CC21
InChIInChI=1S/C22H29N3O3S/c1-3-22(16-5-4-6-18(13-16)24-29(2,26)27)20-14-25(15-21(20)22)11-12-28-19-9-7-17(23)8-10-19/h4-10,13,20-21,24H,3,11-12,14-15,23H2,1-2H3
InChIKeyRJSUQOXHGLUEEO-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.93
Rot. Bonds8

About N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 59113227) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID59113227
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCOc3ccc(N)cc3)CC21
InChIInChI=1S/C22H29N3O3S/c1-3-22(16-5-4-6-18(13-16)24-29(2,26)27)20-14-25(15-21(20)22)11-12-28-19-9-7-17(23)8-10-19/h4-10,13,20-21,24H,3,11-12,14-15,23H2,1-2H3
InChIKeyRJSUQOXHGLUEEO-UHFFFAOYSA-N
XLogP2.93
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,6-diethyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59878281
N-[3-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
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
N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139872
N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139935
benzyl 4-[6-ethyl-6-[3-(methanesulfonamido)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 59113259
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
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
N-[3-[2-methyl-6-(2-piperidin-1-ylethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]phenyl]methanesulfonamide
CID 70999165
N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139888
N-[3-(6-propyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 22139930
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 59113227) is N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCOc3ccc(N)cc3)CC21.
What is the InChIKey of N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is RJSUQOXHGLUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-22(16-5-4-6-18(13-16)24-29(2,26)27)20-14-25(15-21(20)22)11-12-28-19-9-7-17(23)8-10-19/h4-10,13,20-21,24H,3,11-12,14-15,23H2,1-2H3.
What are the key properties of N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(4-aminophenoxy)ethyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59113227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).