2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C17H13ClN2O4S2 — CID 15954025

IUPAC2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O4S2/c18-13-8-6-12(7-9-13)15(21)10-25-17-20-19-16(24-17)11-26(22,23)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyQCCRABKMBLNCNS-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.67
Rot. Bonds7

About 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 15954025) has the molecular formula C17H13ClN2O4S2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID15954025
Molecular FormulaC17H13ClN2O4S2
Molecular Weight408.89 g/mol
Exact Mass408.00
IUPAC Name2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O4S2/c18-13-8-6-12(7-9-13)15(21)10-25-17-20-19-16(24-17)11-26(22,23)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyQCCRABKMBLNCNS-UHFFFAOYSA-N
XLogP3.67
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 15954025) is 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is O=C(CSc1nnc(CS(=O)(=O)c2ccccc2)o1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is QCCRABKMBLNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S2/c18-13-8-6-12(7-9-13)15(21)10-25-17-20-19-16(24-17)11-26(22,23)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 408.89 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 15954025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).