N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide

C12H9BrClNO4S2 — CID 2543642

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)s1
InChIInChI=1S/C12H9BrClNO4S2/c13-7-5-9-10(19-4-3-18-9)6-8(7)15-21(16,17)12-2-1-11(14)20-12/h1-2,5-6,15H,3-4H2
InChIKeyHLSBJYSPHUTGMU-UHFFFAOYSA-N
MW410.70 g/mol
LogP3.74
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide (PubChem CID 2543642) has the molecular formula C12H9BrClNO4S2 and a molecular weight of 410.70 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide
PubChem CID2543642
Molecular FormulaC12H9BrClNO4S2
Molecular Weight410.70 g/mol
Exact Mass408.88
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)s1
InChIInChI=1S/C12H9BrClNO4S2/c13-7-5-9-10(19-4-3-18-9)6-8(7)15-21(16,17)12-2-1-11(14)20-12/h1-2,5-6,15H,3-4H2
InChIKeyHLSBJYSPHUTGMU-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide (CID 2543642) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide is O=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)s1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide?
The InChIKey is HLSBJYSPHUTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO4S2/c13-7-5-9-10(19-4-3-18-9)6-8(7)15-21(16,17)12-2-1-11(14)20-12/h1-2,5-6,15H,3-4H2.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide has a molecular weight of 410.70 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 2543642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).