2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C34H35ClFN3O7S — CID 133149150

About 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 133149150) has the molecular formula C34H35ClFN3O7S and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• PubChem CID: 133149150
• Molecular Formula: C34H35ClFN3O7S
• Molecular Weight: 684.19 g/mol
• Exact Mass: 683.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)C(C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC
• InChI: InChI=1S/C34H35ClFN3O7S/c1-23(34(41)37-19-18-24-6-17-31(44-2)32(20-24)45-3)39(21-25-4-7-26(35)8-5-25)33(40)22-46-29-13-15-30(16-14-29)47(42,43)38-28-11-9-27(36)10-12-28/h4-17,20,23,38H,18-19,21-22H2,1-3H3,(H,37,41)
• InChIKey: SUIDLIUSHKUCAE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 133149150) is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?

The InChIKey is SUIDLIUSHKUCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O7S/c1-23(34(41)37-19-18-24-6-17-31(44-2)32(20-24)45-3)39(21-25-4-7-26(35)8-5-25)33(40)22-46-29-13-15-30(16-14-29)47(42,43)38-28-11-9-27(36)10-12-28/h4-17,20,23,38H,18-19,21-22H2,1-3H3,(H,37,41).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 684.19 g/mol, XLogP of 5.45, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 133149150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).