(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one

C24H22FNO4S — CID 67603218

IUPAC(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H]([C@H](O)CS(=O)c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H22FNO4S/c1-30-19-11-7-16(8-12-19)23-22(24(28)26(23)18-5-3-2-4-6-18)21(27)15-31(29)20-13-9-17(25)10-14-20/h2-14,21-23,27H,15H2,1H3/t21-,22-,23-,31?/m1/s1
InChIKeyOWEAOYUZGVIQQG-SMHGDQRVSA-N
MW439.51 g/mol
LogP3.71
Rot. Bonds7

About (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one

(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one (PubChem CID 67603218) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
PubChem CID67603218
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Name(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H]([C@H](O)CS(=O)c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H22FNO4S/c1-30-19-11-7-16(8-12-19)23-22(24(28)26(23)18-5-3-2-4-6-18)21(27)15-31(29)20-13-9-17(25)10-14-20/h2-14,21-23,27H,15H2,1H3/t21-,22-,23-,31?/m1/s1
InChIKeyOWEAOYUZGVIQQG-SMHGDQRVSA-N
XLogP3.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxy-3-phenylpropyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 22460134
(3R,4S)-3-[(S)-hydroxy(naphthalen-2-yl)methyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 11258353
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3S,4S)-3-[(1S)-1,2-dihydroxyethyl]-1,4-diphenylazetidin-2-one
CID 10755410
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
CID 67602328
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3S,4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(3S,4R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 159825691
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one (CID 67603218) is (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one is COc1ccc([C@@H]2[C@@H]([C@H](O)CS(=O)c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The InChIKey is OWEAOYUZGVIQQG-SMHGDQRVSA-N. The full InChI is InChI=1S/C24H22FNO4S/c1-30-19-11-7-16(8-12-19)23-22(24(28)26(23)18-5-3-2-4-6-18)21(27)15-31(29)20-13-9-17(25)10-14-20/h2-14,21-23,27H,15H2,1H3/t21-,22-,23-,31?/m1/s1.
What are the key properties of (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
(3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one has a molecular weight of 439.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S)-2-(4-fluorophenyl)sulfinyl-1-hydroxyethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one is sourced from PubChem (CID 67603218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).