2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide

C14H17NO3S2 — CID 71653068

IUPAC2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)N=C=S)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H17NO3S2/c1-8-9(2)13(20(16,17)15-7-19)10(3)11-6-14(4,5)18-12(8)11/h6H2,1-5H3
InChIKeyHWDZDROOBXFNHG-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.12
Rot. Bonds2

About 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide

2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide (PubChem CID 71653068) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide
PubChem CID71653068
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)N=C=S)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H17NO3S2/c1-8-9(2)13(20(16,17)15-7-19)10(3)11-6-14(4,5)18-12(8)11/h6H2,1-5H3
InChIKeyHWDZDROOBXFNHG-UHFFFAOYSA-N
XLogP3.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide?
The IUPAC name of 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide (CID 71653068) is 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide is Cc1c(C)c(S(=O)(=O)N=C=S)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide?
The InChIKey is HWDZDROOBXFNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-8-9(2)13(20(16,17)15-7-19)10(3)11-6-14(4,5)18-12(8)11/h6H2,1-5H3.
What are the key properties of 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide?
2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide has a molecular weight of 311.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,7-pentamethyl-N-(sulfanylidenemethylidene)-3H-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 71653068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).