2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C14H20FNO3S — CID 45479926

IUPAC2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-4-5-9-16-10-14(2,3)19-12-8-6-7-11(15)13(12)20(16,17)18/h6-8H,4-5,9-10H2,1-3H3
InChIKeyWPDCODFKWPPISQ-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.79
Rot. Bonds3

About 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479926) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479926
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-4-5-9-16-10-14(2,3)19-12-8-6-7-11(15)13(12)20(16,17)18/h6-8H,4-5,9-10H2,1-3H3
InChIKeyWPDCODFKWPPISQ-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479926) is 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is WPDCODFKWPPISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-4-5-9-16-10-14(2,3)19-12-8-6-7-11(15)13(12)20(16,17)18/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 301.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-fluoro-4,4-dimethyl-3H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).