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

C19H22FNO4S — CID 45479918

IUPAC2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C19H22FNO4S/c1-2-3-12-21-13-16(14-24-15-8-5-4-6-9-15)25-18-11-7-10-17(20)19(18)26(21,22)23/h4-11,16H,2-3,12-14H2,1H3
InChIKeyFAXFOQNDTPNNQM-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.46
Rot. Bonds6

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

2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479918) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479918
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C19H22FNO4S/c1-2-3-12-21-13-16(14-24-15-8-5-4-6-9-15)25-18-11-7-10-17(20)19(18)26(21,22)23/h4-11,16H,2-3,12-14H2,1H3
InChIKeyFAXFOQNDTPNNQM-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.46
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-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479918) is 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COc2ccccc2)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is FAXFOQNDTPNNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-2-3-12-21-13-16(14-24-15-8-5-4-6-9-15)25-18-11-7-10-17(20)19(18)26(21,22)23/h4-11,16H,2-3,12-14H2,1H3.
What are the key properties of 2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 379.45 g/mol, XLogP of 3.46, 6 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-(phenoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).