N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide

C31H24F2N4O4S — CID 23017477

About N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide

N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide (PubChem CID 23017477) has the molecular formula C31H24F2N4O4S and a molecular weight of 586.62 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide
• PubChem CID: 23017477
• Molecular Formula: C31H24F2N4O4S
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.15
• IUPAC Name: N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide
• SMILES: O=C(CC1c2ccc(Cn3cccn3)cc2C(=O)N1Cc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H24F2N4O4S/c32-27-12-10-23(16-28(27)33)42(40,41)35-30(38)17-29-25-11-9-20(18-36-14-4-13-34-36)15-26(25)31(39)37(29)19-22-7-3-6-21-5-1-2-8-24(21)22/h1-16,29H,17-19H2,(H,35,38)
• InChIKey: PLIYEMKMZJWKGC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide?

The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide (CID 23017477) is N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide.

What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide?

The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide is O=C(CC1c2ccc(Cn3cccn3)cc2C(=O)N1Cc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide?

The InChIKey is PLIYEMKMZJWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4S/c32-27-12-10-23(16-28(27)33)42(40,41)35-30(38)17-29-25-11-9-20(18-36-14-4-13-34-36)15-26(25)31(39)37(29)19-22-7-3-6-21-5-1-2-8-24(21)22/h1-16,29H,17-19H2,(H,35,38).

What are the key properties of N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide?

N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide has a molecular weight of 586.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)sulfonyl-2-[2-(naphthalen-1-ylmethyl)-3-oxo-5-(pyrazol-1-ylmethyl)-1H-isoindol-1-yl]acetamide is sourced from PubChem (CID 23017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).