2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C27H31FN2O4S — CID 30463949

About 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 30463949) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• PubChem CID: 30463949
• Molecular Formula: C27H31FN2O4S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• SMILES: Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C
• InChI: InChI=1S/C27H31FN2O4S/c1-18-14-20(3)25(15-19(18)2)21(4)29-27(31)17-34-24-12-10-23(11-13-24)30(35(5,32)33)16-22-8-6-7-9-26(22)28/h6-15,21H,16-17H2,1-5H3,(H,29,31)/t21-/m0/s1
• InChIKey: TXBKUFPLFAHDIP-NRFANRHFSA-N
• XLogP: 4.97
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The IUPAC name of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 30463949) is 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C.

What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The InChIKey is TXBKUFPLFAHDIP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-18-14-20(3)25(15-19(18)2)21(4)29-27(31)17-34-24-12-10-23(11-13-24)30(35(5,32)33)16-22-8-6-7-9-26(22)28/h6-15,21H,16-17H2,1-5H3,(H,29,31)/t21-/m0/s1.

What are the key properties of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 498.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).