2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37Cl2N3O6S — CID 133150897

About 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150897) has the molecular formula C35H37Cl2N3O6S and a molecular weight of 698.67 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133150897
• Molecular Formula: C35H37Cl2N3O6S
• Molecular Weight: 698.67 g/mol
• Exact Mass: 697.18
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c2ccccc2OC)cc1
• InChI: InChI=1S/C35H37Cl2N3O6S/c1-24(2)38-35(42)32(21-25-10-6-5-7-11-25)39(22-26-14-19-29(36)30(37)20-26)34(41)23-40(31-12-8-9-13-33(31)46-4)47(43,44)28-17-15-27(45-3)16-18-28/h5-20,24,32H,21-23H2,1-4H3,(H,38,42)
• InChIKey: FLZNICFBRTYLKW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.67
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150897) is 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)C)c2ccccc2OC)cc1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is FLZNICFBRTYLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S/c1-24(2)38-35(42)32(21-25-10-6-5-7-11-25)39(22-26-14-19-29(36)30(37)20-26)34(41)23-40(31-12-8-9-13-33(31)46-4)47(43,44)28-17-15-27(45-3)16-18-28/h5-20,24,32H,21-23H2,1-4H3,(H,38,42).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 698.67 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).