methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C26H31N3O6S2 — CID 70151510

About methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70151510) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70151510
• Molecular Formula: C26H31N3O6S2
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.17
• IUPAC Name: methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CS(N)(=O)=O.CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C25H26N2O4S.CH5NO2S/c1-17-6-3-4-8-20(17)22-14-18(16-31-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-32-2;1-5(2,3)4/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30);1H3,(H2,2,3,4)/t23-;/m0./s1
• InChIKey: ODONMBRCGCHPDU-BQAIUKQQSA-N
• XLogP: 3.48
• TPSA: 148.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70151510) is methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CS(N)(=O)=O.CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ODONMBRCGCHPDU-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H26N2O4S.CH5NO2S/c1-17-6-3-4-8-20(17)22-14-18(16-31-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-32-2;1-5(2,3)4/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30);1H3,(H2,2,3,4)/t23-;/m0./s1.

What are the key properties of methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 545.68 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70151510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).