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

C23H19N3O6S — CID 46387971

IUPACN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)c1
InChIInChI=1S/C23H19N3O6S/c1-29-18-6-3-7-19(13-18)33(27,28)26-17-5-2-4-16(12-17)23-25-24-22(32-23)11-15-8-9-20-21(10-15)31-14-30-20/h2-10,12-13,26H,11,14H2,1H3
InChIKeyMCEFXJBHOBYUOK-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.87
Rot. Bonds7

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

N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide (PubChem CID 46387971) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide
PubChem CID46387971
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC NameN-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)c1
InChIInChI=1S/C23H19N3O6S/c1-29-18-6-3-7-19(13-18)33(27,28)26-17-5-2-4-16(12-17)23-25-24-22(32-23)11-15-8-9-20-21(10-15)31-14-30-20/h2-10,12-13,26H,11,14H2,1H3
InChIKeyMCEFXJBHOBYUOK-UHFFFAOYSA-N
XLogP3.87
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.87
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]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide (CID 46387971) is N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)c1.
What is the InChIKey of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide?
The InChIKey is MCEFXJBHOBYUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-29-18-6-3-7-19(13-18)33(27,28)26-17-5-2-4-16(12-17)23-25-24-22(32-23)11-15-8-9-20-21(10-15)31-14-30-20/h2-10,12-13,26H,11,14H2,1H3.
What are the key properties of N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide?
N-[3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxybenzenesulfonamide has a molecular weight of 465.49 g/mol, XLogP of 3.87, 7 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]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 46387971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).