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

C12H17FN4O3S — CID 59155163

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H17FN4O3S/c1-17(2)21(18,19)10-6-4-9(5-7-10)12(20-3)11(8-13)15-16-14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyPUQMILDWYHJDSD-VXGBXAGGSA-N
MW316.36 g/mol
LogP2.27
Rot. Bonds7

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 59155163) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
PubChem CID59155163
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H17FN4O3S/c1-17(2)21(18,19)10-6-4-9(5-7-10)12(20-3)11(8-13)15-16-14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyPUQMILDWYHJDSD-VXGBXAGGSA-N
XLogP2.27
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide (CID 59155163) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide is CO[C@H](c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PUQMILDWYHJDSD-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-17(2)21(18,19)10-6-4-9(5-7-10)12(20-3)11(8-13)15-16-14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 316.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59155163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).