N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

C32H28F2N2O6S — CID 68563763

About N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 68563763) has the molecular formula C32H28F2N2O6S and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 68563763
• Molecular Formula: C32H28F2N2O6S
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.16
• IUPAC Name: N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2Cc2c(F)cccc2F)cc1OC
• InChI: InChI=1S/C32H28F2N2O6S/c1-20-11-13-28(21(17-20)18-25-26(33)9-6-10-27(25)34)36(43(39,40)22-12-14-29(41-2)30(19-22)42-3)16-15-35-31(37)23-7-4-5-8-24(23)32(35)38/h4-14,17,19H,15-16,18H2,1-3H3
• InChIKey: RNOILEAVYVWWBG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 68563763) is N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2Cc2c(F)cccc2F)cc1OC.

What is the InChIKey of N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is RNOILEAVYVWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O6S/c1-20-11-13-28(21(17-20)18-25-26(33)9-6-10-27(25)34)36(43(39,40)22-12-14-29(41-2)30(19-22)42-3)16-15-35-31(37)23-7-4-5-8-24(23)32(35)38/h4-14,17,19H,15-16,18H2,1-3H3.

What are the key properties of N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?

N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 606.65 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 68563763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).