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

C20H24FNO4S — CID 45479913

IUPAC2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C20H24FNO4S/c1-2-3-12-22-13-17(15-25-14-16-8-5-4-6-9-16)26-19-11-7-10-18(21)20(19)27(22,23)24/h4-11,17H,2-3,12-15H2,1H3
InChIKeyYTHCITOXGUQXON-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.59
Rot. Bonds7

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

2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479913) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479913
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C20H24FNO4S/c1-2-3-12-22-13-17(15-25-14-16-8-5-4-6-9-16)26-19-11-7-10-18(21)20(19)27(22,23)24/h4-11,17H,2-3,12-15H2,1H3
InChIKeyYTHCITOXGUQXON-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

4-(Butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359558
9-Fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479921
2-Cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479933
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl]methanol
CID 45479937
2-Methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602001
(2-Butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl)methanol
CID 45479920
2-butyl-9-fluoro-4,4-dimethyl-3H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479926
2-Butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479928
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl]methyl butanoate
CID 45479929
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
2-(2-Methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44601999
2-Cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602000

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479913) is 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is YTHCITOXGUQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-2-3-12-22-13-17(15-25-14-16-8-5-4-6-9-16)26-19-11-7-10-18(21)20(19)27(22,23)24/h4-11,17H,2-3,12-15H2,1H3.
What are the key properties of 2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 393.48 g/mol, XLogP of 3.59, 7 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-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).