2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C33H43N3O8S — CID 132698078

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132698078) has the molecular formula C33H43N3O8S and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 132698078
• Molecular Formula: C33H43N3O8S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H43N3O8S/c1-8-17-34-33(38)27(9-2)35(21-24-12-10-11-23(3)18-24)32(37)22-36(28-19-25(41-4)13-15-29(28)42-5)45(39,40)26-14-16-30(43-6)31(20-26)44-7/h10-16,18-20,27H,8-9,17,21-22H2,1-7H3,(H,34,38)
• InChIKey: PXNRWANFOUECFA-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132698078) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is PXNRWANFOUECFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8S/c1-8-17-34-33(38)27(9-2)35(21-24-12-10-11-23(3)18-24)32(37)22-36(28-19-25(41-4)13-15-29(28)42-5)45(39,40)26-14-16-30(43-6)31(20-26)44-7/h10-16,18-20,27H,8-9,17,21-22H2,1-7H3,(H,34,38).

What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 641.79 g/mol, XLogP of 4.56, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132698078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).