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

C14H20FNO3S — CID 24816501

IUPAC(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-5-13-11-19-8-9-20(17,18)16(13)10-12-6-3-4-7-14(12)15/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1
InChIKeyMPFMCGHSQHZKGA-ZDUSSCGKSA-N
MW301.38 g/mol
LogP2.16
Rot. Bonds4

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

(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816501) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816501
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-5-13-11-19-8-9-20(17,18)16(13)10-12-6-3-4-7-14(12)15/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1
InChIKeyMPFMCGHSQHZKGA-ZDUSSCGKSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.16
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-[(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-[(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-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24816501) is (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide is CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F.
What is the InChIKey of (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is MPFMCGHSQHZKGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-2-5-13-11-19-8-9-20(17,18)16(13)10-12-6-3-4-7-14(12)15/h3-4,6-7,13H,2,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 301.38 g/mol, XLogP of 2.16, 4 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-propyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).