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

C17H12BrNO6S — CID 30784509

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)Nc3cc4c(cc3Br)OCCO4)ccc2o1
InChIInChI=1S/C17H12BrNO6S/c18-12-8-15-16(24-6-5-23-15)9-13(12)19-26(21,22)11-2-3-14-10(7-11)1-4-17(20)25-14/h1-4,7-9,19H,5-6H2
InChIKeyOYTLQKZPPBNRSA-UHFFFAOYSA-N
MW438.26 g/mol
LogP3.13
Rot. Bonds3

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

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide (PubChem CID 30784509) has the molecular formula C17H12BrNO6S and a molecular weight of 438.26 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide
PubChem CID30784509
Molecular FormulaC17H12BrNO6S
Molecular Weight438.26 g/mol
Exact Mass436.96
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)Nc3cc4c(cc3Br)OCCO4)ccc2o1
InChIInChI=1S/C17H12BrNO6S/c18-12-8-15-16(24-6-5-23-15)9-13(12)19-26(21,22)11-2-3-14-10(7-11)1-4-17(20)25-14/h1-4,7-9,19H,5-6H2
InChIKeyOYTLQKZPPBNRSA-UHFFFAOYSA-N
XLogP3.13
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide (CID 30784509) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)Nc3cc4c(cc3Br)OCCO4)ccc2o1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide?
The InChIKey is OYTLQKZPPBNRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO6S/c18-12-8-15-16(24-6-5-23-15)9-13(12)19-26(21,22)11-2-3-14-10(7-11)1-4-17(20)25-14/h1-4,7-9,19H,5-6H2.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide has a molecular weight of 438.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 30784509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).