(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

C16H22F3NO3S — CID 24747408

IUPAC(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO3S/c1-12(2)8-15-11-23-6-7-24(21,22)20(15)10-13-4-3-5-14(9-13)16(17,18)19/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyNGRLQJYOGKPCLC-HNNXBMFYSA-N
MW365.42 g/mol
LogP3.28
Rot. Bonds4

About (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747408) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747408
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Name(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO3S/c1-12(2)8-15-11-23-6-7-24(21,22)20(15)10-13-4-3-5-14(9-13)16(17,18)19/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyNGRLQJYOGKPCLC-HNNXBMFYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24747408) is (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is NGRLQJYOGKPCLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-12(2)8-15-11-23-6-7-24(21,22)20(15)10-13-4-3-5-14(9-13)16(17,18)19/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 365.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).