(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one

C24H23NO4S — CID 10812133

IUPAC(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-29-20-14-12-18(13-15-20)23-22(24(26)25(23)19-8-4-2-5-9-19)16-17-30(27,28)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23-/m1/s1
InChIKeyMDNMVLSUAGMWOK-DHIUTWEWSA-N
MW421.52 g/mol
LogP4.26
Rot. Bonds7

About (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one

(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one (PubChem CID 10812133) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
PubChem CID10812133
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H23NO4S/c1-29-20-14-12-18(13-15-20)23-22(24(26)25(23)19-8-4-2-5-9-19)16-17-30(27,28)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23-/m1/s1
InChIKeyMDNMVLSUAGMWOK-DHIUTWEWSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10671216
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(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
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10646916
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
CID 10670168
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
CID 54087118
1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 59812754
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one (CID 10812133) is (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one is COc1ccc([C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
The InChIKey is MDNMVLSUAGMWOK-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-29-20-14-12-18(13-15-20)23-22(24(26)25(23)19-8-4-2-5-9-19)16-17-30(27,28)21-10-6-3-7-11-21/h2-15,22-23H,16-17H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one?
(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one is sourced from PubChem (CID 10812133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).