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

C11H10ClNO4S — CID 71330591

IUPAC5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCC1(C)Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C11H10ClNO4S/c1-11(2)5-7-3-8(12)4-9(10(7)17-11)18(15,16)13-6-14/h3-4H,5H2,1-2H3
InChIKeyPZWUTECLIGBGQO-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.08
Rot. Bonds2

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

5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (PubChem CID 71330591) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
PubChem CID71330591
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
SMILESCC1(C)Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1
InChIInChI=1S/C11H10ClNO4S/c1-11(2)5-7-3-8(12)4-9(10(7)17-11)18(15,16)13-6-14/h3-4H,5H2,1-2H3
InChIKeyPZWUTECLIGBGQO-UHFFFAOYSA-N
XLogP2.08
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.08
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-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide (CID 71330591) is 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is CC1(C)Cc2cc(Cl)cc(S(=O)(=O)N=C=O)c2O1.
What is the InChIKey of 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
The InChIKey is PZWUTECLIGBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-11(2)5-7-3-8(12)4-9(10(7)17-11)18(15,16)13-6-14/h3-4H,5H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide?
5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide has a molecular weight of 287.72 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 71330591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).