4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide

C12H19FN2O3S — CID 90088039

IUPAC4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@H](N)CF
InChIInChI=1S/C12H19FN2O3S/c1-15(2)19(16,17)10-6-4-9(5-7-10)12(18-3)11(14)8-13/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyJYBZKKGQZHYGQG-VXGBXAGGSA-N
MW290.36 g/mol
LogP0.92
Rot. Bonds6

About 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90088039) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
PubChem CID90088039
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@H](N)CF
InChIInChI=1S/C12H19FN2O3S/c1-15(2)19(16,17)10-6-4-9(5-7-10)12(18-3)11(14)8-13/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyJYBZKKGQZHYGQG-VXGBXAGGSA-N
XLogP0.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide (CID 90088039) is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide is CO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@H](N)CF.
What is the InChIKey of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JYBZKKGQZHYGQG-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-15(2)19(16,17)10-6-4-9(5-7-10)12(18-3)11(14)8-13/h4-7,11-12H,8,14H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90088039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).