2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C29H24F4N2O4S — CID 99961161

About 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 99961161) has the molecular formula C29H24F4N2O4S and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 99961161
• Molecular Formula: C29H24F4N2O4S
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C29H24F4N2O4S/c1-20-7-14-25(15-8-20)40(37,38)35(18-21-5-3-2-4-6-21)23-10-12-24(13-11-23)39-19-28(36)34-22-9-16-27(30)26(17-22)29(31,32)33/h2-17H,18-19H2,1H3,(H,34,36)
• InChIKey: GRBZLDWEGMOVSV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 99961161) is 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GRBZLDWEGMOVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N2O4S/c1-20-7-14-25(15-8-20)40(37,38)35(18-21-5-3-2-4-6-21)23-10-12-24(13-11-23)39-19-28(36)34-22-9-16-27(30)26(17-22)29(31,32)33/h2-17H,18-19H2,1H3,(H,34,36).

What are the key properties of 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 572.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 99961161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).