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

C17H19NO3S — CID 24793587

IUPAC(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20)12-11-21-14-17(16-9-5-2-6-10-16)18(22)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeyQAGVXVNQWVQLDL-QGZVFWFLSA-N
MW317.41 g/mol
LogP2.59
Rot. Bonds3

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

(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24793587) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24793587
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-22(20)12-11-21-14-17(16-9-5-2-6-10-16)18(22)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeyQAGVXVNQWVQLDL-QGZVFWFLSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24793587) is (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is QAGVXVNQWVQLDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-22(20)12-11-21-14-17(16-9-5-2-6-10-16)18(22)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1.
What are the key properties of (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 317.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24793587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).