3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide

C18H15Br2NO5S — CID 59106078

IUPAC3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide
SMILESCCc1oc2cc(S(=O)(=O)NC)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H15Br2NO5S/c1-3-14-16(17(22)9-6-12(19)18(23)13(20)7-9)11-5-4-10(8-15(11)26-14)27(24,25)21-2/h4-8,21,23H,3H2,1-2H3
InChIKeyMXOHBBSWKGUERR-UHFFFAOYSA-N
MW517.20 g/mol
LogP4.36
Rot. Bonds5

About 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide

3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide (PubChem CID 59106078) has the molecular formula C18H15Br2NO5S and a molecular weight of 517.20 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide
PubChem CID59106078
Molecular FormulaC18H15Br2NO5S
Molecular Weight517.20 g/mol
Exact Mass514.90
IUPAC Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide
SMILESCCc1oc2cc(S(=O)(=O)NC)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H15Br2NO5S/c1-3-14-16(17(22)9-6-12(19)18(23)13(20)7-9)11-5-4-10(8-15(11)26-14)27(24,25)21-2/h4-8,21,23H,3H2,1-2H3
InChIKeyMXOHBBSWKGUERR-UHFFFAOYSA-N
XLogP4.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.20
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-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 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide?
The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide (CID 59106078) is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide is CCc1oc2cc(S(=O)(=O)NC)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide?
The InChIKey is MXOHBBSWKGUERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO5S/c1-3-14-16(17(22)9-6-12(19)18(23)13(20)7-9)11-5-4-10(8-15(11)26-14)27(24,25)21-2/h4-8,21,23H,3H2,1-2H3.
What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide?
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide has a molecular weight of 517.20 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 59106078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).