3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide

C16H14ClF2NO3S — CID 69260532

IUPAC3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2cc(F)ccc2N1c1ccccc1F
InChIInChI=1S/C16H14ClF2NO3S/c17-9-3-6-16-23-15-10-11(18)7-8-14(15)20(24(16,21)22)13-5-2-1-4-12(13)19/h1-2,4-5,7-8,10,16H,3,6,9H2
InChIKeyYRBNUMWQHZIAOR-UHFFFAOYSA-N
MW373.81 g/mol
LogP4.17
Rot. Bonds4

About 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide

3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 69260532) has the molecular formula C16H14ClF2NO3S and a molecular weight of 373.81 g/mol. Its IUPAC name is 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID69260532
Molecular FormulaC16H14ClF2NO3S
Molecular Weight373.81 g/mol
Exact Mass373.04
IUPAC Name3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2cc(F)ccc2N1c1ccccc1F
InChIInChI=1S/C16H14ClF2NO3S/c17-9-3-6-16-23-15-10-11(18)7-8-14(15)20(24(16,21)22)13-5-2-1-4-12(13)19/h1-2,4-5,7-8,10,16H,3,6,9H2
InChIKeyYRBNUMWQHZIAOR-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide (CID 69260532) is 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide is O=S1(=O)C(CCCCl)Oc2cc(F)ccc2N1c1ccccc1F.
What is the InChIKey of 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is YRBNUMWQHZIAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO3S/c17-9-3-6-16-23-15-10-11(18)7-8-14(15)20(24(16,21)22)13-5-2-1-4-12(13)19/h1-2,4-5,7-8,10,16H,3,6,9H2.
What are the key properties of 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide?
3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 373.81 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-4,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 69260532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).