5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide

C13H12BrNO4S2 — CID 79912736

IUPAC5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)sc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-8-6-12(20-13(8)14)21(16,17)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,6-7,15H,4-5H2,1H3
InChIKeyWNOGOVNYNXSRHO-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.39
Rot. Bonds3

About 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide (PubChem CID 79912736) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide
PubChem CID79912736
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)sc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-8-6-12(20-13(8)14)21(16,17)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,6-7,15H,4-5H2,1H3
InChIKeyWNOGOVNYNXSRHO-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767
5-bromo-N-(3-hydroxy-4-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79934527
5-bromo-N-(4-fluorophenyl)-4-methylthiophene-2-sulfonamide
CID 79933721
5-bromo-N-(4-methoxy-3-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79933087
5-bromo-N-(4-bromo-3,5-dimethylphenyl)-4-methylthiophene-2-sulfonamide
CID 107575185
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
5-bromo-N-(3,5-dichlorophenyl)-4-methylthiophene-2-sulfonamide
CID 79995879
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
5-bromo-4-methyl-N-(3-sulfamoylphenyl)thiophene-2-sulfonamide
CID 79912739
5-bromo-4-methyl-N-[4-[1-(methylamino)ethyl]phenyl]thiophene-2-sulfonamide
CID 79997910

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide (CID 79912736) is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)sc1Br.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide?
The InChIKey is WNOGOVNYNXSRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-6-12(20-13(8)14)21(16,17)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide?
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide has a molecular weight of 390.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 79912736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).