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

C17H18FNO3S — CID 24789323

IUPAC(6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1F
InChIInChI=1S/C17H18FNO3S/c18-16-9-5-4-8-15(16)12-19-17(14-6-2-1-3-7-14)13-22-10-11-23(19,20)21/h1-9,17H,10-13H2/t17-/m1/s1
InChIKeyOWAUVNKUWWWGLI-QGZVFWFLSA-N
MW335.40 g/mol
LogP2.73
Rot. Bonds3

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

(6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789323) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789323
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name(6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1F
InChIInChI=1S/C17H18FNO3S/c18-16-9-5-4-8-15(16)12-19-17(14-6-2-1-3-7-14)13-22-10-11-23(19,20)21/h1-9,17H,10-13H2/t17-/m1/s1
InChIKeyOWAUVNKUWWWGLI-QGZVFWFLSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.73
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-[(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-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747611
(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24789290
(6S)-5-[(3-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789303
(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-[(3-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24793607
(5aS,10bR)-1-[(4-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793733

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24789323) is (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1F.
What is the InChIKey of (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is OWAUVNKUWWWGLI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-16-9-5-4-8-15(16)12-19-17(14-6-2-1-3-7-14)13-22-10-11-23(19,20)21/h1-9,17H,10-13H2/t17-/m1/s1.
What are the key properties of (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 335.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).