5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide

C10H8ClNO4S — CID 86113122

IUPAC5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESCC1Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C10H8ClNO4S/c1-6-2-7-3-8(11)4-9(10(7)16-6)17(14,15)12-5-13/h3-4,6H,2H2,1H3
InChIKeyOUXVTWGQWZDQRW-UHFFFAOYSA-N
MW273.70 g/mol
LogP1.69
Rot. Bonds2

About 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide

5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 86113122) has the molecular formula C10H8ClNO4S and a molecular weight of 273.70 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID86113122
Molecular FormulaC10H8ClNO4S
Molecular Weight273.70 g/mol
Exact Mass272.99
IUPAC Name5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESCC1Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C10H8ClNO4S/c1-6-2-7-3-8(11)4-9(10(7)16-6)17(14,15)12-5-13/h3-4,6H,2H2,1H3
InChIKeyOUXVTWGQWZDQRW-UHFFFAOYSA-N
XLogP1.69
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 51.69
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 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 86113122) is 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide is CC1Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1.
What is the InChIKey of 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is OUXVTWGQWZDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4S/c1-6-2-7-3-8(11)4-9(10(7)16-6)17(14,15)12-5-13/h3-4,6H,2H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 273.70 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 86113122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).