(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C24H24FNO4S — CID 51359620

IUPAC(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C24H24FNO4S/c1-18(20-11-6-3-7-12-20)26-15-21(17-29-16-19-9-4-2-5-10-19)30-23-14-8-13-22(25)24(23)31(26,27)28/h2-14,18,21H,15-17H2,1H3/t18-,21+/m1/s1
InChIKeyJAYAOTAXOVCWBV-NQIIRXRSSA-N
MW441.52 g/mol
LogP4.56
Rot. Bonds6

About (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359620) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359620
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C24H24FNO4S/c1-18(20-11-6-3-7-12-20)26-15-21(17-29-16-19-9-4-2-5-10-19)30-23-14-8-13-22(25)24(23)31(26,27)28/h2-14,18,21H,15-17H2,1H3/t18-,21+/m1/s1
InChIKeyJAYAOTAXOVCWBV-NQIIRXRSSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359528
(3R)-1-[(4S)-1,1-dioxo-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]-N,N-dimethylpyrrolidin-3-amine
CID 53301573
4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359626
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835
2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 45479922
(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
CID 53301586
(2R)-4-chloro-5-fluoro-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 101027605
(6R)-2-methyl-6-(phenylmethoxymethyl)morpholine
CID 68662666
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636

Frequently Asked Questions

What is the IUPAC name of (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359620) is (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O.
What is the InChIKey of (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is JAYAOTAXOVCWBV-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-18(20-11-6-3-7-12-20)26-15-21(17-29-16-19-9-4-2-5-10-19)30-23-14-8-13-22(25)24(23)31(26,27)28/h2-14,18,21H,15-17H2,1H3/t18-,21+/m1/s1.
What are the key properties of (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 441.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).