6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C14H11BrINO4S — CID 60605016

IUPAC6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(I)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H11BrINO4S/c15-11-7-12-13(21-5-4-20-12)8-14(11)22(18,19)17-10-3-1-2-9(16)6-10/h1-3,6-8,17H,4-5H2
InChIKeyFKTWSPICDUXDIC-UHFFFAOYSA-N
MW496.12 g/mol
LogP3.63
Rot. Bonds3

About 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 60605016) has the molecular formula C14H11BrINO4S and a molecular weight of 496.12 g/mol. Its IUPAC name is 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID60605016
Molecular FormulaC14H11BrINO4S
Molecular Weight496.12 g/mol
Exact Mass494.86
IUPAC Name6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(Nc1cccc(I)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H11BrINO4S/c15-11-7-12-13(21-5-4-20-12)8-14(11)22(18,19)17-10-3-1-2-9(16)6-10/h1-3,6-8,17H,4-5H2
InChIKeyFKTWSPICDUXDIC-UHFFFAOYSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 60605154
6-bromo-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 48927193
2,4-dibromo-N-(3-iodophenyl)benzenesulfonamide
CID 60823302
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
2-amino-5-bromo-N-(3-iodophenyl)benzenesulfonamide
CID 54888660
4-bromo-2-chloro-N-(3-iodophenyl)benzenesulfonamide
CID 60640731
N-(3-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758953
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
CID 60640765
5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide
CID 106029454
2-amino-5-bromo-N-(3-iodophenyl)pyridine-3-sulfonamide
CID 55043820
2-bromo-5-(ethylaminomethyl)-N-(3-iodophenyl)furan-3-sulfonamide
CID 106029405

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 60605016) is 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is O=S(=O)(Nc1cccc(I)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is FKTWSPICDUXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrINO4S/c15-11-7-12-13(21-5-4-20-12)8-14(11)22(18,19)17-10-3-1-2-9(16)6-10/h1-3,6-8,17H,4-5H2.
What are the key properties of 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 496.12 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 60605016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).