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

C20H14ClN3O5S2 — CID 30850192

IUPAC2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H14ClN3O5S2/c1-24(14-5-3-13(21)4-6-14)31(25,26)17-8-9-30-18(17)20-22-19(23-29-20)12-2-7-15-16(10-12)28-11-27-15/h2-10H,11H2,1H3
InChIKeyRXUBWAYCENWEEC-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.67
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide (PubChem CID 30850192) has the molecular formula C20H14ClN3O5S2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
PubChem CID30850192
Molecular FormulaC20H14ClN3O5S2
Molecular Weight475.94 g/mol
Exact Mass475.01
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
SMILESCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H14ClN3O5S2/c1-24(14-5-3-13(21)4-6-14)31(25,26)17-8-9-30-18(17)20-22-19(23-29-20)12-2-7-15-16(10-12)28-11-27-15/h2-10H,11H2,1H3
InChIKeyRXUBWAYCENWEEC-UHFFFAOYSA-N
XLogP4.67
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850139
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 53077475
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498605
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375407
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide (CID 30850192) is 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide is CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is RXUBWAYCENWEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5S2/c1-24(14-5-3-13(21)4-6-14)31(25,26)17-8-9-30-18(17)20-22-19(23-29-20)12-2-7-15-16(10-12)28-11-27-15/h2-10H,11H2,1H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide?
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 475.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 30850192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).