(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

C21H22ClN3O5S — CID 165049352

IUPAC(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(-c2cnc(C3CN(C(=O)CC[C@@H]4COC(=O)C4)C3)cn2)c(Cl)c1
InChIInChI=1S/C21H22ClN3O5S/c1-31(28,29)15-3-4-16(17(22)7-15)19-9-23-18(8-24-19)14-10-25(11-14)20(26)5-2-13-6-21(27)30-12-13/h3-4,7-9,13-14H,2,5-6,10-12H2,1H3/t13-/m0/s1
InChIKeyPKMVBJGJWZTOMU-ZDUSSCGKSA-N
MW463.94 g/mol
LogP2.47
Rot. Bonds6

About (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one

(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (PubChem CID 165049352) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
PubChem CID165049352
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(-c2cnc(C3CN(C(=O)CC[C@@H]4COC(=O)C4)C3)cn2)c(Cl)c1
InChIInChI=1S/C21H22ClN3O5S/c1-31(28,29)15-3-4-16(17(22)7-15)19-9-23-18(8-24-19)14-10-25(11-14)20(26)5-2-13-6-21(27)30-12-13/h3-4,7-9,13-14H,2,5-6,10-12H2,1H3/t13-/m0/s1
InChIKeyPKMVBJGJWZTOMU-ZDUSSCGKSA-N
XLogP2.47
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[3-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one
CID 165062437
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 110221471
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 24995896
tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid
CID 11530868
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
(4R)-4-[3-[6-[(4-methylsulfonylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162746090

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one (CID 165049352) is (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is CS(=O)(=O)c1ccc(-c2cnc(C3CN(C(=O)CC[C@@H]4COC(=O)C4)C3)cn2)c(Cl)c1.
What is the InChIKey of (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
The InChIKey is PKMVBJGJWZTOMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-31(28,29)15-3-4-16(17(22)7-15)19-9-23-18(8-24-19)14-10-25(11-14)20(26)5-2-13-6-21(27)30-12-13/h3-4,7-9,13-14H,2,5-6,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one?
(4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one has a molecular weight of 463.94 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[3-[5-(2-chloro-4-methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]-3-oxopropyl]oxolan-2-one is sourced from PubChem (CID 165049352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).