(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

C28H33N3O6S — CID 100564184

About (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100564184) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
• PubChem CID: 100564184
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H33N3O6S/c1-20-11-13-23(14-12-20)31(38(34,35)24-15-16-25(36-4)26(17-24)37-5)19-27(32)30(21(2)28(33)29-3)18-22-9-7-6-8-10-22/h6-17,21H,18-19H2,1-5H3,(H,29,33)/t21-/m0/s1
• InChIKey: MFUYRUHMDLMFSW-NRFANRHFSA-N
• XLogP: 3.37
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (CID 100564184) is (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?

The InChIKey is MFUYRUHMDLMFSW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-20-11-13-23(14-12-20)31(38(34,35)24-15-16-25(36-4)26(17-24)37-5)19-27(32)30(21(2)28(33)29-3)18-22-9-7-6-8-10-22/h6-17,21H,18-19H2,1-5H3,(H,29,33)/t21-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?

(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 539.65 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100564184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).