(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate

C17H24FNO5S — CID 75114891

IUPAC(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate
SMILESCCCCN1CC(COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3
InChIKeyLNAAWIOYGCOJGM-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.72
Rot. Bonds7

About (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate

(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate (PubChem CID 75114891) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate.

Molecular Properties

Compound Name(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate
PubChem CID75114891
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Name(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate
SMILESCCCCN1CC(COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3
InChIKeyLNAAWIOYGCOJGM-UHFFFAOYSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate?
The IUPAC name of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate (CID 75114891) is (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate.
What is the SMILES notation for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate?
The canonical SMILES for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate is CCCCN1CC(COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate?
The InChIKey is LNAAWIOYGCOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-3-5-10-19-11-13(12-23-16(20)7-4-2)24-15-9-6-8-14(18)17(15)25(19,21)22/h6,8-9,13H,3-5,7,10-12H2,1-2H3.
What are the key properties of (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate?
(2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate has a molecular weight of 373.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-4-yl)methyl butanoate is sourced from PubChem (CID 75114891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).