(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

C23H24ClNO5S — CID 165062437

IUPAC(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)CC[C@@H]3COC(=O)C3)C2)cc1
InChIInChI=1S/C23H24ClNO5S/c1-31(28,29)21-11-19(24)7-8-20(21)17-5-3-16(4-6-17)18-12-25(13-18)22(26)9-2-15-10-23(27)30-14-15/h3-8,11,15,18H,2,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyRKNLVCZFOKIMSX-HNNXBMFYSA-N
MW461.97 g/mol
LogP3.68
Rot. Bonds6

About (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (PubChem CID 165062437) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
PubChem CID165062437
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)CC[C@@H]3COC(=O)C3)C2)cc1
InChIInChI=1S/C23H24ClNO5S/c1-31(28,29)21-11-19(24)7-8-20(21)17-5-3-16(4-6-17)18-12-25(13-18)22(26)9-2-15-10-23(27)30-14-15/h3-8,11,15,18H,2,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyRKNLVCZFOKIMSX-HNNXBMFYSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165049352
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 175975147
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 175975065
(4R)-4-[3-[3-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]phenyl]azetidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745804
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
1-[3-(4-fluoro-3-methoxyphenyl)azetidin-1-yl]-3-(3-methoxycyclobutyl)propan-1-one
CID 166282479
3-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)azetidine-1-carboxamide
CID 20744171
2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 110221471
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
3-(4-chlorophenyl)azetidine-1-carboxamide
CID 20744165
(4R)-4-[3-oxo-3-[3-[4-(N-phenylanilino)phenyl]azetidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 162745729

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (CID 165062437) is (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)CC[C@@H]3COC(=O)C3)C2)cc1.
What is the InChIKey of (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The InChIKey is RKNLVCZFOKIMSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-31(28,29)21-11-19(24)7-8-20(21)17-5-3-16(4-6-17)18-12-25(13-18)22(26)9-2-15-10-23(27)30-14-15/h3-8,11,15,18H,2,9-10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one has a molecular weight of 461.97 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is sourced from PubChem (CID 165062437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).