N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide

C20H15N3O5S2 — CID 46387965

IUPACN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1cccs1
InChIInChI=1S/C20H15N3O5S2/c24-30(25,19-5-2-8-29-19)23-15-4-1-3-14(11-15)20-22-21-18(28-20)10-13-6-7-16-17(9-13)27-12-26-16/h1-9,11,23H,10,12H2
InChIKeyRAXQLUXIVVVJLD-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.92
Rot. Bonds6

About N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide

N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 46387965) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide
PubChem CID46387965
Molecular FormulaC20H15N3O5S2
Molecular Weight441.49 g/mol
Exact Mass441.05
IUPAC NameN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1cccs1
InChIInChI=1S/C20H15N3O5S2/c24-30(25,19-5-2-8-29-19)23-15-4-1-3-14(11-15)20-22-21-18(28-20)10-13-6-7-16-17(9-13)27-12-26-16/h1-9,11,23H,10,12H2
InChIKeyRAXQLUXIVVVJLD-UHFFFAOYSA-N
XLogP3.92
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide (CID 46387965) is N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1cccs1.
What is the InChIKey of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is RAXQLUXIVVVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c24-30(25,19-5-2-8-29-19)23-15-4-1-3-14(11-15)20-22-21-18(28-20)10-13-6-7-16-17(9-13)27-12-26-16/h1-9,11,23H,10,12H2.
What are the key properties of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide?
N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 441.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 46387965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).