4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C16H12ClN3O4S2 — CID 162674667

IUPAC4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23)
InChIKeyBHNXTKCFFPDUNY-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.01
Rot. Bonds6

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

4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 162674667) has the molecular formula C16H12ClN3O4S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID162674667
Molecular FormulaC16H12ClN3O4S2
Molecular Weight409.88 g/mol
Exact Mass409.00
IUPAC Name4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23)
InChIKeyBHNXTKCFFPDUNY-UHFFFAOYSA-N
XLogP3.01
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 162674667) is 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is BHNXTKCFFPDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23).
What are the key properties of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 409.88 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162674667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).