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

C17H15N3O5S2 — CID 162671810

IUPAC4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIInChI=1S/C17H15N3O5S2/c1-24-13-4-2-3-12(9-13)15(21)10-26-17-20-19-16(25-17)11-5-7-14(8-6-11)27(18,22)23/h2-9H,10H2,1H3,(H2,18,22,23)
InChIKeyFOZDSNVHRHBPTP-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.37
Rot. Bonds7

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

4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 162671810) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID162671810
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIInChI=1S/C17H15N3O5S2/c1-24-13-4-2-3-12(9-13)15(21)10-26-17-20-19-16(25-17)11-5-7-14(8-6-11)27(18,22)23/h2-9H,10H2,1H3,(H2,18,22,23)
InChIKeyFOZDSNVHRHBPTP-UHFFFAOYSA-N
XLogP2.37
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 162671810) is 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is COc1cccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1.
What is the InChIKey of 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is FOZDSNVHRHBPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-24-13-4-2-3-12(9-13)15(21)10-26-17-20-19-16(25-17)11-5-7-14(8-6-11)27(18,22)23/h2-9H,10H2,1H3,(H2,18,22,23).
What are the key properties of 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 405.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).