3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide

C18H22F3N3O4S — CID 123386666

IUPAC3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
SMILES[H]/N=C(\N)C12CC1CN(C(=O)c1cc(S(=O)(=O)CC)ccc1OC(C)C(F)(F)F)C2
InChIInChI=1S/C18H22F3N3O4S/c1-3-29(26,27)12-4-5-14(28-10(2)18(19,20)21)13(6-12)15(25)24-8-11-7-17(11,9-24)16(22)23/h4-6,10-11H,3,7-9H2,1-2H3,(H3,22,23)
InChIKeyVGIBGNWLLDBRCU-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.21
Rot. Bonds6

About 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide

3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide (PubChem CID 123386666) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide.

Molecular Properties

Compound Name3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
PubChem CID123386666
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
SMILES[H]/N=C(\N)C12CC1CN(C(=O)c1cc(S(=O)(=O)CC)ccc1OC(C)C(F)(F)F)C2
InChIInChI=1S/C18H22F3N3O4S/c1-3-29(26,27)12-4-5-14(28-10(2)18(19,20)21)13(6-12)15(25)24-8-11-7-17(11,9-24)16(22)23/h4-6,10-11H,3,7-9H2,1-2H3,(H3,22,23)
InChIKeyVGIBGNWLLDBRCU-UHFFFAOYSA-N
XLogP2.21
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
CID 123291197
3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 123887271
[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71514058
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71513827
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[(1S)-1-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 166738728
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71514293
[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 71250626
[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 166738645
[1-[5-[(1S)-2,2-difluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 126698925
[(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
CID 163803326
3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 126698754
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479281

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The IUPAC name of 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide (CID 123386666) is 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide.
What is the SMILES notation for 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The canonical SMILES for 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide is [H]/N=C(\N)C12CC1CN(C(=O)c1cc(S(=O)(=O)CC)ccc1OC(C)C(F)(F)F)C2.
What is the InChIKey of 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The InChIKey is VGIBGNWLLDBRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4S/c1-3-29(26,27)12-4-5-14(28-10(2)18(19,20)21)13(6-12)15(25)24-8-11-7-17(11,9-24)16(22)23/h4-6,10-11H,3,7-9H2,1-2H3,(H3,22,23).
What are the key properties of 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide has a molecular weight of 433.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide is sourced from PubChem (CID 123386666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).