(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one

C24H29NO4S — CID 155937045

IUPAC(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one
SMILESCOc1ccccc1[C@@H]1N(c2ccc(C)cc2)C(=O)[C@]1(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H29NO4S/c1-17-13-15-18(16-14-17)25-22(20-11-7-8-12-21(20)29-3)24(2,23(25)26)30(27,28)19-9-5-4-6-10-19/h7-8,11-16,19,22H,4-6,9-10H2,1-3H3/t22-,24+/m0/s1
InChIKeyCCQCYEJAVTUGOQ-LADGPHEKSA-N
MW427.57 g/mol
LogP4.60
Rot. Bonds5

About (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one

(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one (PubChem CID 155937045) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one
PubChem CID155937045
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one
SMILESCOc1ccccc1[C@@H]1N(c2ccc(C)cc2)C(=O)[C@]1(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H29NO4S/c1-17-13-15-18(16-14-17)25-22(20-11-7-8-12-21(20)29-3)24(2,23(25)26)30(27,28)19-9-5-4-6-10-19/h7-8,11-16,19,22H,4-6,9-10H2,1-3H3/t22-,24+/m0/s1
InChIKeyCCQCYEJAVTUGOQ-LADGPHEKSA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)-3-thiophen-2-ylsulfonylazetidin-2-one
CID 155937048
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
1-ethyl-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667223
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313465
2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
(4S)-4-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 937617
(2R,3R)-N-(4-acetamidophenyl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 40863511
(4S)-1-(4-methoxyphenyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 15260095

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one (CID 155937045) is (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one is COc1ccccc1[C@@H]1N(c2ccc(C)cc2)C(=O)[C@]1(C)S(=O)(=O)C1CCCCC1.
What is the InChIKey of (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one?
The InChIKey is CCQCYEJAVTUGOQ-LADGPHEKSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-17-13-15-18(16-14-17)25-22(20-11-7-8-12-21(20)29-3)24(2,23(25)26)30(27,28)19-9-5-4-6-10-19/h7-8,11-16,19,22H,4-6,9-10H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one?
(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one has a molecular weight of 427.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one is sourced from PubChem (CID 155937045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).