4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide

C14H19FN4O3S — CID 59154959

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCO[C@H](c1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-2-4-12(5-3-11)19-6-8-23(20,21)9-7-19/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyULMZYXPOYLNHDN-ZIAGYGMSSA-N
MW342.40 g/mol
LogP2.26
Rot. Bonds6

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

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59154959) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID59154959
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESCO[C@H](c1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-2-4-12(5-3-11)19-6-8-23(20,21)9-7-19/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyULMZYXPOYLNHDN-ZIAGYGMSSA-N
XLogP2.26
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 59154959) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide is CO[C@H](c1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is ULMZYXPOYLNHDN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c1-22-14(13(10-15)17-18-16)11-2-4-12(5-3-11)19-6-8-23(20,21)9-7-19/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 342.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59154959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).