2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide

C12H13NO4S — CID 86113114

IUPAC2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(c(S(=O)(=O)N=C=O)c1)OC(C)(C)C2
InChIInChI=1S/C12H13NO4S/c1-8-4-9-6-12(2,3)17-11(9)10(5-8)18(15,16)13-7-14/h4-5H,6H2,1-3H3
InChIKeyYIOKMIXIOQBHBL-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.73
Rot. Bonds2

About 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide

2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (PubChem CID 86113114) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
PubChem CID86113114
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(c(S(=O)(=O)N=C=O)c1)OC(C)(C)C2
InChIInChI=1S/C12H13NO4S/c1-8-4-9-6-12(2,3)17-11(9)10(5-8)18(15,16)13-7-14/h4-5H,6H2,1-3H3
InChIKeyYIOKMIXIOQBHBL-UHFFFAOYSA-N
XLogP1.73
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.73
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 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The IUPAC name of 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (CID 86113114) is 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is Cc1cc2c(c(S(=O)(=O)N=C=O)c1)OC(C)(C)C2.
What is the InChIKey of 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The InChIKey is YIOKMIXIOQBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-4-9-6-12(2,3)17-11(9)10(5-8)18(15,16)13-7-14/h4-5H,6H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide has a molecular weight of 267.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 86113114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).