2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C37H41Cl2N3O8S — CID 133256065

About 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133256065) has the molecular formula C37H41Cl2N3O8S and a molecular weight of 758.72 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 133256065
• Molecular Formula: C37H41Cl2N3O8S
• Molecular Weight: 758.72 g/mol
• Exact Mass: 757.20
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C37H41Cl2N3O8S/c1-6-18-40-37(44)32(20-25-10-8-7-9-11-25)41(23-26-12-15-29(38)30(39)19-26)36(43)24-42(31-21-27(47-2)13-16-33(31)48-3)51(45,46)28-14-17-34(49-4)35(22-28)50-5/h7-17,19,21-22,32H,6,18,20,23-24H2,1-5H3,(H,40,44)
• InChIKey: TUSDEOVGCGRJFQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 133256065) is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is TUSDEOVGCGRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N3O8S/c1-6-18-40-37(44)32(20-25-10-8-7-9-11-25)41(23-26-12-15-29(38)30(39)19-26)36(43)24-42(31-21-27(47-2)13-16-33(31)48-3)51(45,46)28-14-17-34(49-4)35(22-28)50-5/h7-17,19,21-22,32H,6,18,20,23-24H2,1-5H3,(H,40,44).

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

2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 758.72 g/mol, XLogP of 6.39, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).