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

C11H15FN4O3S — CID 59155075

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H15FN4O3S/c1-14-20(17,18)9-5-3-8(4-6-9)11(19-2)10(7-12)15-16-13/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyQKCDOIIUPGNBFF-GHMZBOCLSA-N
MW302.33 g/mol
LogP1.93
Rot. Bonds7

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide (PubChem CID 59155075) has the molecular formula C11H15FN4O3S and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide
PubChem CID59155075
Molecular FormulaC11H15FN4O3S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C11H15FN4O3S/c1-14-20(17,18)9-5-3-8(4-6-9)11(19-2)10(7-12)15-16-13/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyQKCDOIIUPGNBFF-GHMZBOCLSA-N
XLogP1.93
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-methylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide (CID 59155075) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide?
The InChIKey is QKCDOIIUPGNBFF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H15FN4O3S/c1-14-20(17,18)9-5-3-8(4-6-9)11(19-2)10(7-12)15-16-13/h3-6,10-11,14H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-methylbenzenesulfonamide has a molecular weight of 302.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 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-methylbenzenesulfonamide is sourced from PubChem (CID 59155075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).