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

C21H17N3O5S2 — CID 50822110

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
SMILESCc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O5S2/c1-13-19(31(25,26)22-11-14-7-8-16-17(9-14)28-12-27-16)10-18(30-13)21-23-20(24-29-21)15-5-3-2-4-6-15/h2-10,22H,11-12H2,1H3
InChIKeyZVKFVSWLSCZXGR-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.98
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide (PubChem CID 50822110) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
PubChem CID50822110
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
SMILESCc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O5S2/c1-13-19(31(25,26)22-11-14-7-8-16-17(9-14)28-12-27-16)10-18(30-13)21-23-20(24-29-21)15-5-3-2-4-6-15/h2-10,22H,11-12H2,1H3
InChIKeyZVKFVSWLSCZXGR-UHFFFAOYSA-N
XLogP3.98
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821350
N-benzyl-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821805
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
CID 53139177
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-N-(thiophen-2-ylmethyl)thiophene-3-sulfonamide
CID 50821694
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
N-(4-fluoro-2-methylphenyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821747
N-cyclohexyl-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821802
N-[(4-methylphenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 46397233
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-(4-ethoxyphenyl)-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821938

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide (CID 50822110) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide is Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is ZVKFVSWLSCZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-13-19(31(25,26)22-11-14-7-8-16-17(9-14)28-12-27-16)10-18(30-13)21-23-20(24-29-21)15-5-3-2-4-6-15/h2-10,22H,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 455.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 50822110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).