(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one

C17H16ClNO3S — CID 53493594

IUPAC(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one
SMILESCS(=O)(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-23(21,22)16-15(11-12-5-3-2-4-6-12)19(17(16)20)14-9-7-13(18)8-10-14/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
InChIKeyMXELWUPYTIMCER-CVEARBPZSA-N
MW349.84 g/mol
LogP2.71
Rot. Bonds4

About (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one

(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one (PubChem CID 53493594) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one
PubChem CID53493594
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one
SMILESCS(=O)(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-23(21,22)16-15(11-12-5-3-2-4-6-12)19(17(16)20)14-9-7-13(18)8-10-14/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
InChIKeyMXELWUPYTIMCER-CVEARBPZSA-N
XLogP2.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorobenzyl)sulfonyl]-N-methyl-N-phenylacetamide
CID 1488335
[4-(4-Chlorophenyl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013354
4-Chloro-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(4-methylphenyl)benzamide
CID 2729778
4-Chloro-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-phenylbenzamide
CID 2856807
1-(4-Chlorophenyl)-4-phenyl-2-azetidinone
CID 351268
N-(4-Chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)benzamide
CID 3111990
N-(2-trifluoromethyl-4-chlorophenyl)-2-(n-heptanoylamino) cyclohexylsulfonamide
CID 129892036
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenyl-3-(trifluoromethylsulfonyl)azetidin-2-one
CID 139047642
(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one
CID 154718553
4-chloro-N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 3111991
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 4615427
N-(3-chloro-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)butyramide
CID 16279884

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one?
The IUPAC name of (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one (CID 53493594) is (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one is CS(=O)(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one?
The InChIKey is MXELWUPYTIMCER-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-23(21,22)16-15(11-12-5-3-2-4-6-12)19(17(16)20)14-9-7-13(18)8-10-14/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one?
(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one has a molecular weight of 349.84 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one is sourced from PubChem (CID 53493594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).