(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide

C14H21NO3S — CID 24816457

IUPAC(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C14H21NO3S/c1-2-6-14-12-18-9-10-19(16,17)15(14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1
InChIKeyNJGYOLVJYNITMU-AWEZNQCLSA-N
MW283.39 g/mol
LogP2.02
Rot. Bonds4

About (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816457) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816457
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C14H21NO3S/c1-2-6-14-12-18-9-10-19(16,17)15(14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1
InChIKeyNJGYOLVJYNITMU-AWEZNQCLSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.02
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
(6S)-5-[(4-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011653

Frequently Asked Questions

What is the IUPAC name of (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24816457) is (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide is CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is NJGYOLVJYNITMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-6-14-12-18-9-10-19(16,17)15(14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 283.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).