1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C32H33ClN4O5S — CID 66692343

IUPAC1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(CCc3nc(-c4ccc(CN5CC(C(=O)O)C5)cc4)no3)(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C32H33ClN4O5S/c1-22-2-12-28(13-3-22)43(40,41)37-17-16-32(21-37,26-8-10-27(33)11-9-26)15-14-29-34-30(35-42-29)24-6-4-23(5-7-24)18-36-19-25(20-36)31(38)39/h2-13,25H,14-21H2,1H3,(H,38,39)
InChIKeyJGVPAQBTSOEATG-UHFFFAOYSA-N
MW621.16 g/mol
LogP5.18
Rot. Bonds10

About 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 66692343) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID66692343
Molecular FormulaC32H33ClN4O5S
Molecular Weight621.16 g/mol
Exact Mass620.19
IUPAC Name1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(CCc3nc(-c4ccc(CN5CC(C(=O)O)C5)cc4)no3)(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C32H33ClN4O5S/c1-22-2-12-28(13-3-22)43(40,41)37-17-16-32(21-37,26-8-10-27(33)11-9-26)15-14-29-34-30(35-42-29)24-6-4-23(5-7-24)18-36-19-25(20-36)31(38)39/h2-13,25H,14-21H2,1H3,(H,38,39)
InChIKeyJGVPAQBTSOEATG-UHFFFAOYSA-N
XLogP5.18
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
1-[[4-[5-[2-(1-methyl-2-oxo-3-phenylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 56645000
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43933308
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020805
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
[1-[[4-[5-[2-[1-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020746

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 66692343) is 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(CCc3nc(-c4ccc(CN5CC(C(=O)O)C5)cc4)no3)(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JGVPAQBTSOEATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-22-2-12-28(13-3-22)43(40,41)37-17-16-32(21-37,26-8-10-27(33)11-9-26)15-14-29-34-30(35-42-29)24-6-4-23(5-7-24)18-36-19-25(20-36)31(38)39/h2-13,25H,14-21H2,1H3,(H,38,39).
What are the key properties of 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 621.16 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66692343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).