2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide

C11H11NO4S — CID 13424182

IUPAC2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCC1(C)Cc2cccc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C11H11NO4S/c1-11(2)6-8-4-3-5-9(10(8)16-11)17(14,15)12-7-13/h3-5H,6H2,1-2H3
InChIKeyCUIBPTDIGVDIIQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.42
Rot. Bonds2

About 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide

2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (PubChem CID 13424182) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
PubChem CID13424182
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCC1(C)Cc2cccc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C11H11NO4S/c1-11(2)6-8-4-3-5-9(10(8)16-11)17(14,15)12-7-13/h3-5H,6H2,1-2H3
InChIKeyCUIBPTDIGVDIIQ-UHFFFAOYSA-N
XLogP1.42
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The IUPAC name of 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (CID 13424182) is 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is CC1(C)Cc2cccc(S(=O)(=O)N=C=O)c2O1.
What is the InChIKey of 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The InChIKey is CUIBPTDIGVDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-11(2)6-8-4-3-5-9(10(8)16-11)17(14,15)12-7-13/h3-5H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide has a molecular weight of 253.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 13424182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).