2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

C35H35ClFN3O6S — CID 133214308

About 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 133214308) has the molecular formula C35H35ClFN3O6S and a molecular weight of 680.20 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
• PubChem CID: 133214308
• Molecular Formula: C35H35ClFN3O6S
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
• SMILES: O=C(NCC1CCCO1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H35ClFN3O6S/c36-27-10-8-26(9-11-27)23-40(33(21-25-5-2-1-3-6-25)35(42)38-22-31-7-4-20-45-31)34(41)24-46-30-16-18-32(19-17-30)47(43,44)39-29-14-12-28(37)13-15-29/h1-3,5-6,8-19,31,33,39H,4,7,20-24H2,(H,38,42)
• InChIKey: WNNBULZVYKTRGC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (CID 133214308) is 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is O=C(NCC1CCCO1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?

The InChIKey is WNNBULZVYKTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN3O6S/c36-27-10-8-26(9-11-27)23-40(33(21-25-5-2-1-3-6-25)35(42)38-22-31-7-4-20-45-31)34(41)24-46-30-16-18-32(19-17-30)47(43,44)39-29-14-12-28(37)13-15-29/h1-3,5-6,8-19,31,33,39H,4,7,20-24H2,(H,38,42).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 680.20 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxolan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 133214308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).