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

C14H20FNO3S — CID 24747449

IUPAC(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyLEOCULKSUAOPQB-CQSZACIVSA-N
MW301.38 g/mol
LogP2.01
Rot. Bonds3

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

(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747449) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747449
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyLEOCULKSUAOPQB-CQSZACIVSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-[(2-fluorophenyl)methyl]-6-propan-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)-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
(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747621

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 24747449) is (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F.
What is the InChIKey of (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is LEOCULKSUAOPQB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-11(2)14-10-19-7-8-20(17,18)16(14)9-12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 301.38 g/mol, XLogP of 2.01, 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-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).