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

C10H13FN4O3S — CID 59155003

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide
SMILESCO[C@H](c1ccc(S(N)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C10H13FN4O3S/c1-18-10(9(6-11)14-15-12)7-2-4-8(5-3-7)19(13,16)17/h2-5,9-10H,6H2,1H3,(H2,13,16,17)/t9-,10-/m1/s1
InChIKeyFXDJKMGEYXIHCJ-NXEZZACHSA-N
MW288.30 g/mol
LogP1.67
Rot. Bonds6

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide (PubChem CID 59155003) has the molecular formula C10H13FN4O3S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide
PubChem CID59155003
Molecular FormulaC10H13FN4O3S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide
SMILESCO[C@H](c1ccc(S(N)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C10H13FN4O3S/c1-18-10(9(6-11)14-15-12)7-2-4-8(5-3-7)19(13,16)17/h2-5,9-10H,6H2,1H3,(H2,13,16,17)/t9-,10-/m1/s1
InChIKeyFXDJKMGEYXIHCJ-NXEZZACHSA-N
XLogP1.67
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.67
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]benzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide (CID 59155003) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide is CO[C@H](c1ccc(S(N)(=O)=O)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide?
The InChIKey is FXDJKMGEYXIHCJ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H13FN4O3S/c1-18-10(9(6-11)14-15-12)7-2-4-8(5-3-7)19(13,16)17/h2-5,9-10H,6H2,1H3,(H2,13,16,17)/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.67, 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-azido-3-fluoro-1-methoxypropyl]benzenesulfonamide is sourced from PubChem (CID 59155003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).