(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

C15H23NO3S — CID 24819027

IUPAC(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-3-13(2)15-12-19-9-10-20(17,18)16(15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13?,15-/m1/s1
InChIKeyKBJQTCSRRSORNO-AWKYBWMHSA-N
MW297.42 g/mol
LogP2.26
Rot. Bonds4

About (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24819027) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24819027
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-3-13(2)15-12-19-9-10-20(17,18)16(15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13?,15-/m1/s1
InChIKeyKBJQTCSRRSORNO-AWKYBWMHSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide with MolForge

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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-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 24819027) is (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is KBJQTCSRRSORNO-AWKYBWMHSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-13(2)15-12-19-9-10-20(17,18)16(15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 297.42 g/mol, XLogP of 2.26, 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-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24819027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).