(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one

C26H27NO4S — CID 10671216

IUPAC(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-31-22-15-13-21(14-16-22)27-25(20-11-17-23(18-12-20)32(2,29)30)24(26(27)28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1
InChIKeyOYFSFKXAEPUPJB-JWQCQUIFSA-N
MW449.57 g/mol
LogP4.83
Rot. Bonds8

About (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10671216) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10671216
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-31-22-15-13-21(14-16-22)27-25(20-11-17-23(18-12-20)32(2,29)30)24(26(27)28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1
InChIKeyOYFSFKXAEPUPJB-JWQCQUIFSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 10671216) is (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is OYFSFKXAEPUPJB-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-31-22-15-13-21(14-16-22)27-25(20-11-17-23(18-12-20)32(2,29)30)24(26(27)28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 449.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10671216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).