N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide

C20H19F2NO3S — CID 40506086

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 40506086) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 40506086
• Molecular Formula: C20H19F2NO3S
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.11
• IUPAC Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
• SMILES: CC(C)c1ccc(N(C(=O)c2c(F)cccc2F)[C@H]2C=CS(=O)(=O)C2)cc1
• InChI: InChI=1S/C20H19F2NO3S/c1-13(2)14-6-8-15(9-7-14)23(16-10-11-27(25,26)12-16)20(24)19-17(21)4-3-5-18(19)22/h3-11,13,16H,12H2,1-2H3/t16-/m0/s1
• InChIKey: AMMIUXPGLSXLQW-INIZCTEOSA-N
• XLogP: 4.05
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide (CID 40506086) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(N(C(=O)c2c(F)cccc2F)[C@H]2C=CS(=O)(=O)C2)cc1.

What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide?

The InChIKey is AMMIUXPGLSXLQW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-13(2)14-6-8-15(9-7-14)23(16-10-11-27(25,26)12-16)20(24)19-17(21)4-3-5-18(19)22/h3-11,13,16H,12H2,1-2H3/t16-/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide?

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 391.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 40506086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).