N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide

C13H17FN2O3S — CID 91785570

IUPACN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESN[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3S/c14-9-3-1-8(2-4-9)7-20(17,18)16-12-11(15)10-5-6-19-13(10)12/h1-4,10-13,16H,5-7,15H2/t10-,11+,12-,13-/m1/s1
InChIKeyDBAQOHSASABUCN-YVECIDJPSA-N
MW300.35 g/mol
LogP0.36
Rot. Bonds4

About N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide

N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 91785570) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID91785570
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESN[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O3S/c14-9-3-1-8(2-4-9)7-20(17,18)16-12-11(15)10-5-6-19-13(10)12/h1-4,10-13,16H,5-7,15H2/t10-,11+,12-,13-/m1/s1
InChIKeyDBAQOHSASABUCN-YVECIDJPSA-N
XLogP0.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(Oxolan-2-ylmethyl)[benzylsulfonyl]amine
CID 2853608
N-[[(2R)-oxolan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 743627
1-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)methanesulfonamide
CID 17741064
1-(2-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)methanesulfonamide
CID 17741238
N-[3-(2-fluorophenyl)cyclobutyl]-2-methyloxolane-3-sulfonamide
CID 136581524
1-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210993
1-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210994
1-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27211412
1-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 27211413
1-(4-fluorophenyl)-N-[2-[(2S)-oxolan-2-yl]ethyl]methanesulfonamide
CID 31811733
1-(4-fluorophenyl)-N-[2-[(2R)-oxolan-2-yl]ethyl]methanesulfonamide
CID 31811734
1-(4-fluorophenyl)-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]methanesulfonamide
CID 35611864

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide (CID 91785570) is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide is N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is DBAQOHSASABUCN-YVECIDJPSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c14-9-3-1-8(2-4-9)7-20(17,18)16-12-11(15)10-5-6-19-13(10)12/h1-4,10-13,16H,5-7,15H2/t10-,11+,12-,13-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 300.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 91785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).