3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide

C19H19N3O5S2 — CID 2366453

IUPAC3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H19N3O5S2/c1-22(2)29(23,24)15-5-3-4-14(11-15)18-20-21-19(27-18)28-12-13-6-7-16-17(10-13)26-9-8-25-16/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyNCHMTCFPFPKPET-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.05
Rot. Bonds6

About 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide

3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2366453) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2366453
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C19H19N3O5S2/c1-22(2)29(23,24)15-5-3-4-14(11-15)18-20-21-19(27-18)28-12-13-6-7-16-17(10-13)26-9-8-25-16/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyNCHMTCFPFPKPET-UHFFFAOYSA-N
XLogP3.05
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide (CID 2366453) is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NCHMTCFPFPKPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-22(2)29(23,24)15-5-3-4-14(11-15)18-20-21-19(27-18)28-12-13-6-7-16-17(10-13)26-9-8-25-16/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 433.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2366453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).