5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide

C13H19NO3S — CID 24816460

IUPAC5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-2-13-11-17-8-9-18(15,16)14(13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyLQVKBAJRFVFPKT-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.63
Rot. Bonds3

About 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide

5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816460) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816460
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-2-13-11-17-8-9-18(15,16)14(13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyLQVKBAJRFVFPKT-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747408
(6S)-6-benzyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747427
(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747611
(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747617
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789308
(6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789383
(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793587
(6S)-5-[(4-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793754
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
5-[(4-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819023

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24816460) is 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is CCC1COCCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is LQVKBAJRFVFPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-13-11-17-8-9-18(15,16)14(13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 269.37 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).