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

C17H26FNO4S — CID 51359624

IUPAC4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C17H26FNO4S/c1-3-5-10-19-12-14(13-22-11-6-4-2)23-16-9-7-8-15(18)17(16)24(19,20)21/h7-9,14H,3-6,10-13H2,1-2H3
InChIKeyLSYJQCBBXGHNBC-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.19
Rot. Bonds8

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

4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359624) has the molecular formula C17H26FNO4S and a molecular weight of 359.46 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359624
Molecular FormulaC17H26FNO4S
Molecular Weight359.46 g/mol
Exact Mass359.16
IUPAC Name4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C17H26FNO4S/c1-3-5-10-19-12-14(13-22-11-6-4-2)23-16-9-7-8-15(18)17(16)24(19,20)21/h7-9,14H,3-6,10-13H2,1-2H3
InChIKeyLSYJQCBBXGHNBC-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359624) is 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1.
What is the InChIKey of 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is LSYJQCBBXGHNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4S/c1-3-5-10-19-12-14(13-22-11-6-4-2)23-16-9-7-8-15(18)17(16)24(19,20)21/h7-9,14H,3-6,10-13H2,1-2H3.
What are the key properties of 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 359.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).