1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

C22H22ClN3O5S — CID 53011918

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-30-17-8-10-18(11-9-17)32(28,29)14-12-20(27)26-13-2-3-19(26)22-24-21(25-31-22)15-4-6-16(23)7-5-15/h4-11,19H,2-3,12-14H2,1H3
InChIKeyKSBBVHJFEFTNDK-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.93
Rot. Bonds7

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (PubChem CID 53011918) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
PubChem CID53011918
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-30-17-8-10-18(11-9-17)32(28,29)14-12-20(27)26-13-2-3-19(26)22-24-21(25-31-22)15-4-6-16(23)7-5-15/h4-11,19H,2-3,12-14H2,1H3
InChIKeyKSBBVHJFEFTNDK-UHFFFAOYSA-N
XLogP3.93
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080
6-amino-1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7296938
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7327576
4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 93071672
ethyl 4-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760428
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 42765290
2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 7360540
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 91916593
N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 3640682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (CID 53011918) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The InChIKey is KSBBVHJFEFTNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-30-17-8-10-18(11-9-17)32(28,29)14-12-20(27)26-13-2-3-19(26)22-24-21(25-31-22)15-4-6-16(23)7-5-15/h4-11,19H,2-3,12-14H2,1H3.
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one has a molecular weight of 475.95 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 53011918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).