N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide

C13H17FN2O3S — CID 91769496

IUPACN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H17FN2O3S/c1-7-2-3-8(14)6-10(7)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyAOYMUJIIRIDALF-GWNIPJSYSA-N
MW300.36 g/mol
LogP0.53
Rot. Bonds3

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

N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 91769496) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID91769496
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC NameN-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21
InChIInChI=1S/C13H17FN2O3S/c1-7-2-3-8(14)6-10(7)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3/t9-,11+,12-,13-/m1/s1
InChIKeyAOYMUJIIRIDALF-GWNIPJSYSA-N
XLogP0.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide
CID 11839503
N-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-2,4,5-trifluorobenzenesulfonamide
CID 91784040
4-fluoro-N-[rac-(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-yl]benzenesulfonamide
CID 133268390
4-fluoro-N-[7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylbenzenesulfonamide
CID 168452377
4-fluoro-2-methyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611817
4-fluoro-2-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611821
4-fluoro-2-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611826
4-fluoro-2-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611831
1-(4-fluorophenyl)-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]methanesulfonamide
CID 35611864
1-(4-fluorophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]methanesulfonamide
CID 35611868
1-(4-fluorophenyl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]methanesulfonamide
CID 35611873
1-(4-fluorophenyl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]methanesulfonamide
CID 35611877

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide (CID 91769496) is N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1[C@@H](N)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is AOYMUJIIRIDALF-GWNIPJSYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-7-2-3-8(14)6-10(7)20(17,18)16-12-11(15)9-4-5-19-13(9)12/h2-3,6,9,11-13,16H,4-5,15H2,1H3/t9-,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]-5-fluoro-2-methylbenzenesulfonamide?
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 0.53, 3 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]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 91769496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).