2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C37H43N3O8S — CID 133195297

About 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195297) has the molecular formula C37H43N3O8S and a molecular weight of 689.83 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133195297
• Molecular Formula: C37H43N3O8S
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.28
• IUPAC Name: 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C37H43N3O8S/c1-26(2)38-37(42)32(21-27-13-9-7-10-14-27)39(24-28-15-11-8-12-16-28)36(41)25-40(31-22-29(45-3)17-19-33(31)46-4)49(43,44)30-18-20-34(47-5)35(23-30)48-6/h7-20,22-23,26,32H,21,24-25H2,1-6H3,(H,38,42)
• InChIKey: GCJDCTSOTOUQDM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195297) is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is GCJDCTSOTOUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O8S/c1-26(2)38-37(42)32(21-27-13-9-7-10-14-27)39(24-28-15-11-8-12-16-28)36(41)25-40(31-22-29(45-3)17-19-33(31)46-4)49(43,44)30-18-20-34(47-5)35(23-30)48-6/h7-20,22-23,26,32H,21,24-25H2,1-6H3,(H,38,42).

What are the key properties of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 689.83 g/mol, XLogP of 5.08, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).