5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

C14H10BrClN2O6S — CID 155598020

IUPAC5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=[N+]([O-])c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc3c2OCC3)c1O
InChIInChI=1S/C14H10BrClN2O6S/c15-8-3-7-1-2-24-14(7)12(4-8)25(22,23)17-10-5-9(16)6-11(13(10)19)18(20)21/h3-6,17,19H,1-2H2
InChIKeyHYBXHUIOAJDGPA-UHFFFAOYSA-N
MW449.67 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 155598020) has the molecular formula C14H10BrClN2O6S and a molecular weight of 449.67 g/mol. Its IUPAC name is 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID155598020
Molecular FormulaC14H10BrClN2O6S
Molecular Weight449.67 g/mol
Exact Mass447.91
IUPAC Name5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=[N+]([O-])c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc3c2OCC3)c1O
InChIInChI=1S/C14H10BrClN2O6S/c15-8-3-7-1-2-24-14(7)12(4-8)25(22,23)17-10-5-9(16)6-11(13(10)19)18(20)21/h3-6,17,19H,1-2H2
InChIKeyHYBXHUIOAJDGPA-UHFFFAOYSA-N
XLogP3.45
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 155598020) is 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is O=[N+]([O-])c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc3c2OCC3)c1O.
What is the InChIKey of 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is HYBXHUIOAJDGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O6S/c15-8-3-7-1-2-24-14(7)12(4-8)25(22,23)17-10-5-9(16)6-11(13(10)19)18(20)21/h3-6,17,19H,1-2H2.
What are the key properties of 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 449.67 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 155598020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).