2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide

C26H29ClN2O5S — CID 92649355

About 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide (PubChem CID 92649355) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
• PubChem CID: 92649355
• Molecular Formula: C26H29ClN2O5S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
• SMILES: COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H29ClN2O5S/c1-19-4-14-25(15-5-19)35(31,32)29(16-21-6-8-22(27)9-7-21)23-10-12-24(13-11-23)34-18-26(30)28-20(2)17-33-3/h4-15,20H,16-18H2,1-3H3,(H,28,30)/t20-/m0/s1
• InChIKey: DKSUKKRUIUBOQT-FQEVSTJZSA-N
• XLogP: 4.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide?

The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide (CID 92649355) is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide?

The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide is COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide?

The InChIKey is DKSUKKRUIUBOQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-19-4-14-25(15-5-19)35(31,32)29(16-21-6-8-22(27)9-7-21)23-10-12-24(13-11-23)34-18-26(30)28-20(2)17-33-3/h4-15,20H,16-18H2,1-3H3,(H,28,30)/t20-/m0/s1.

What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide?

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide has a molecular weight of 517.05 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 92649355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).