(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

C19H20F3NO3S — CID 24747611

IUPAC(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)17-8-4-7-16(11-17)13-23-18(12-15-5-2-1-3-6-15)14-26-9-10-27(23,24)25/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1
InChIKeyLUTZOFUYWLSIJT-SFHVURJKSA-N
MW399.43 g/mol
LogP3.48
Rot. Bonds4

About (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747611) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747611
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)17-8-4-7-16(11-17)13-23-18(12-15-5-2-1-3-6-15)14-26-9-10-27(23,24)25/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1
InChIKeyLUTZOFUYWLSIJT-SFHVURJKSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-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-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747410
(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-(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)-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
(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747621
(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24789355

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24747611) is (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is LUTZOFUYWLSIJT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c20-19(21,22)17-8-4-7-16(11-17)13-23-18(12-15-5-2-1-3-6-15)14-26-9-10-27(23,24)25/h1-8,11,18H,9-10,12-14H2/t18-/m0/s1.
What are the key properties of (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 399.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).