2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C20H18ClN3O4S — CID 55704982

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H18ClN3O4S/c21-16-9-7-15(8-10-16)20-22-18(23-28-20)12-29(26,27)13-19(25)24-11-3-5-14-4-1-2-6-17(14)24/h1-2,4,6-10H,3,5,11-13H2
InChIKeySZSYEMTXSWJWCG-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.28
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55704982) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55704982
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C20H18ClN3O4S/c21-16-9-7-15(8-10-16)20-22-18(23-28-20)12-29(26,27)13-19(25)24-11-3-5-14-4-1-2-6-17(14)24/h1-2,4,6-10H,3,5,11-13H2
InChIKeySZSYEMTXSWJWCG-UHFFFAOYSA-N
XLogP3.28
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyridin-2-one
CID 50837969
2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 51175293
3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol
CID 111469816
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18569160
3-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370874
2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 47565639
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
N-(4-chloro-2-methylphenyl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113127883
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50801330

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55704982) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1)N1CCCc2ccccc21.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is SZSYEMTXSWJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c21-16-9-7-15(8-10-16)20-22-18(23-28-20)12-29(26,27)13-19(25)24-11-3-5-14-4-1-2-6-17(14)24/h1-2,4,6-10H,3,5,11-13H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 431.90 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55704982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).