2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C14H20FNO4S — CID 45479928

IUPAC2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C14H20FNO4S/c1-3-4-8-16-9-11(10-19-2)20-13-7-5-6-12(15)14(13)21(16,17)18/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyYFYCXZDIQSOVQS-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.02
Rot. Bonds5

About 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479928) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479928
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C14H20FNO4S/c1-3-4-8-16-9-11(10-19-2)20-13-7-5-6-12(15)14(13)21(16,17)18/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyYFYCXZDIQSOVQS-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479928) is 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COC)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is YFYCXZDIQSOVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-3-4-8-16-9-11(10-19-2)20-13-7-5-6-12(15)14(13)21(16,17)18/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 317.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).