N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide

C22H23NO4S — CID 4502955

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 4502955) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 4502955
• Molecular Formula: C22H23NO4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.13
• IUPAC Name: N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)c(C)c2c1
• InChI: InChI=1S/C22H23NO4S/c1-15-8-9-20-19(12-15)16(2)21(27-20)22(24)23(13-17-6-4-3-5-7-17)18-10-11-28(25,26)14-18/h3-9,12,18H,10-11,13-14H2,1-2H3
• InChIKey: GGBSWFJHUIKZLW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 67.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 4502955) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)c(C)c2c1.

What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide?

The InChIKey is GGBSWFJHUIKZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-8-9-20-19(12-15)16(2)21(27-20)22(24)23(13-17-6-4-3-5-7-17)18-10-11-28(25,26)14-18/h3-9,12,18H,10-11,13-14H2,1-2H3.

What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide?

N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4502955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).