N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide

C17H20F3N3O5S — CID 123291197

IUPACN'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
SMILESC[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(C(N)=NO)C1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O5S/c1-9(17(18,19)20)28-13-4-3-11(29(2,26)27)5-12(13)14(24)23-7-10-6-16(10,8-23)15(21)22-25/h3-5,9-10,25H,6-8H2,1-2H3,(H2,21,22)/t9-,10?,16?/m1/s1
InChIKeyYIHISPCSRDRHQZ-PWGATLRDSA-N
MW435.42 g/mol
LogP1.63
Rot. Bonds5

About N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide

N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide (PubChem CID 123291197) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
PubChem CID123291197
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC NameN'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
SMILESC[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(C(N)=NO)C1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O5S/c1-9(17(18,19)20)28-13-4-3-11(29(2,26)27)5-12(13)14(24)23-7-10-6-16(10,8-23)15(21)22-25/h3-5,9-10,25H,6-8H2,1-2H3,(H2,21,22)/t9-,10?,16?/m1/s1
InChIKeyYIHISPCSRDRHQZ-PWGATLRDSA-N
XLogP1.63
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The IUPAC name of N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide (CID 123291197) is N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The canonical SMILES for N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide is C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(C(N)=NO)C1)C(F)(F)F.
What is the InChIKey of N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
The InChIKey is YIHISPCSRDRHQZ-PWGATLRDSA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c1-9(17(18,19)20)28-13-4-3-11(29(2,26)27)5-12(13)14(24)23-7-10-6-16(10,8-23)15(21)22-25/h3-5,9-10,25H,6-8H2,1-2H3,(H2,21,22)/t9-,10?,16?/m1/s1.
What are the key properties of N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide?
N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide has a molecular weight of 435.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide is sourced from PubChem (CID 123291197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).