(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one

C30H26FNO3S — CID 155937030

IUPAC(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCc1ccc([C@@H]2N(Cc3ccccc3)C(=O)[C@]2(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26FNO3S/c1-21-8-12-24(13-9-21)28-30(25-14-16-26(31)17-15-25,36(34,35)27-18-10-22(2)11-19-27)29(33)32(28)20-23-6-4-3-5-7-23/h3-19,28H,20H2,1-2H3/t28-,30+/m0/s1
InChIKeyRZHBAPPDAHRFCI-MFMCTBQISA-N
MW499.61 g/mol
LogP5.90
Rot. Bonds6

About (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one

(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one (PubChem CID 155937030) has the molecular formula C30H26FNO3S and a molecular weight of 499.61 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one
PubChem CID155937030
Molecular FormulaC30H26FNO3S
Molecular Weight499.61 g/mol
Exact Mass499.16
IUPAC Name(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCc1ccc([C@@H]2N(Cc3ccccc3)C(=O)[C@]2(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H26FNO3S/c1-21-8-12-24(13-9-21)28-30(25-14-16-26(31)17-15-25,36(34,35)27-18-10-22(2)11-19-27)29(33)32(28)20-23-6-4-3-5-7-23/h3-19,28H,20H2,1-2H3/t28-,30+/m0/s1
InChIKeyRZHBAPPDAHRFCI-MFMCTBQISA-N
XLogP5.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Ethyl-N-{1-[3-(4-fluoro-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70680969
2-(3-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70685174
2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70687331
N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70691486
Rel-(3R,4S)-1-benzyl-3-[(4-fluorophenyl)sulfonyl]-3-methyl-4-phenyl-2-azetidinone
CID 155937028
Rel-(3R,4S)-1-ethyl-3-[(2-fluorophenyl)sulfonyl]-3-methyl-4-(4-methylphenyl)-2-azetidinone
CID 155937046
(3R,4S)-4-(4-fluorophenyl)-3-(4-fluorophenyl)sulfonyl-3-methylazetidin-2-one
CID 155937049
(3R)-1-benzyl-3-(4-fluorophenyl)sulfonyl-3-methyl-4-phenylazetidin-2-one
CID 155937095
N-[(4-methylsulfonylphenyl)methyl]-2,2-diphenyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5147755
2-(2-fluorophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 42945833
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 68319002

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one (CID 155937030) is (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one is Cc1ccc([C@@H]2N(Cc3ccccc3)C(=O)[C@]2(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is RZHBAPPDAHRFCI-MFMCTBQISA-N. The full InChI is InChI=1S/C30H26FNO3S/c1-21-8-12-24(13-9-21)28-30(25-14-16-26(31)17-15-25,36(34,35)27-18-10-22(2)11-19-27)29(33)32(28)20-23-6-4-3-5-7-23/h3-19,28H,20H2,1-2H3/t28-,30+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one?
(3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one has a molecular weight of 499.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-(4-fluorophenyl)-4-(4-methylphenyl)-3-(4-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 155937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).