3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide

C20H17ClFNO3S — CID 69259537

IUPAC3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1
InChIInChI=1S/C20H17ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20H,4,9-10H2
InChIKeyNKCRDITVEMYPRD-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.18
Rot. Bonds4

About 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide

3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide (PubChem CID 69259537) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide
PubChem CID69259537
Molecular FormulaC20H17ClFNO3S
Molecular Weight405.88 g/mol
Exact Mass405.06
IUPAC Name3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1
InChIInChI=1S/C20H17ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20H,4,9-10H2
InChIKeyNKCRDITVEMYPRD-UHFFFAOYSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.18
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)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide?
The IUPAC name of 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide (CID 69259537) is 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide?
The canonical SMILES for 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide is O=S1(=O)C(CCCCl)Oc2cc3ccccc3cc2N1c1cccc(F)c1.
What is the InChIKey of 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide?
The InChIKey is NKCRDITVEMYPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c21-10-4-9-20-26-19-12-15-6-2-1-5-14(15)11-18(19)23(27(20,24)25)17-8-3-7-16(22)13-17/h1-3,5-8,11-13,20H,4,9-10H2.
What are the key properties of 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide?
3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide has a molecular weight of 405.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 69259537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).