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

C21H16FN3O5S2 — CID 50821350

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN3O5S2/c1-12-19(32(26,27)23-10-13-5-6-16-17(7-13)29-11-28-16)9-18(31-12)21-24-20(25-30-21)14-3-2-4-15(22)8-14/h2-9,23H,10-11H2,1H3
InChIKeyOFEUYDYDYGJINV-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.12
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (PubChem CID 50821350) has the molecular formula C21H16FN3O5S2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
PubChem CID50821350
Molecular FormulaC21H16FN3O5S2
Molecular Weight473.51 g/mol
Exact Mass473.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN3O5S2/c1-12-19(32(26,27)23-10-13-5-6-16-17(7-13)29-11-28-16)9-18(31-12)21-24-20(25-30-21)14-3-2-4-15(22)8-14/h2-9,23H,10-11H2,1H3
InChIKeyOFEUYDYDYGJINV-UHFFFAOYSA-N
XLogP4.12
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50822110
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963
N-benzyl-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821805
N-(2-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821260
N,N-diethyl-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821371
5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-2-methylthiophene-3-sulfonamide
CID 50821175
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 53126758
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821332
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
CID 53139177
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
CID 50821197

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (CID 50821350) is N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The InChIKey is OFEUYDYDYGJINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S2/c1-12-19(32(26,27)23-10-13-5-6-16-17(7-13)29-11-28-16)9-18(31-12)21-24-20(25-30-21)14-3-2-4-15(22)8-14/h2-9,23H,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide has a molecular weight of 473.51 g/mol, XLogP of 4.12, 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)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 50821350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).