4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C23H30FNO5S — CID 51359560

IUPAC4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(F)cc3)cccc2O1
InChIInChI=1S/C23H30FNO5S/c1-3-5-14-25-16-20(17-28-15-6-4-2)30-22-9-7-8-21(23(22)31(25,26)27)29-19-12-10-18(24)11-13-19/h7-13,20H,3-6,14-17H2,1-2H3
InChIKeySICOTRXVTVFYQS-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.99
Rot. Bonds10

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

4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359560) has the molecular formula C23H30FNO5S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359560
Molecular FormulaC23H30FNO5S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(F)cc3)cccc2O1
InChIInChI=1S/C23H30FNO5S/c1-3-5-14-25-16-20(17-28-15-6-4-2)30-22-9-7-8-21(23(22)31(25,26)27)29-19-12-10-18(24)11-13-19/h7-13,20H,3-6,14-17H2,1-2H3
InChIKeySICOTRXVTVFYQS-UHFFFAOYSA-N
XLogP4.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-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
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl]methanol
CID 45479937
(2-Butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl)methanol
CID 45479920
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
4-(Butoxymethyl)-2-butyl-9-(4-methoxyphenoxy)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359550
2-Butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602002
2-Butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479913
2-Butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479917
2-Butyl-9-fluoro-4-(phenoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479918
4-But-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479919
2-Butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479922

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359560) is 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(Oc3ccc(F)cc3)cccc2O1.
What is the InChIKey of 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is SICOTRXVTVFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO5S/c1-3-5-14-25-16-20(17-28-15-6-4-2)30-22-9-7-8-21(23(22)31(25,26)27)29-19-12-10-18(24)11-13-19/h7-13,20H,3-6,14-17H2,1-2H3.
What are the key properties of 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 451.56 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-butyl-9-(4-fluorophenoxy)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).