1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea

C24H22ClF3N2O4S — CID 139409328

About 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea

1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea (PubChem CID 139409328) has the molecular formula C24H22ClF3N2O4S and a molecular weight of 526.96 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
• PubChem CID: 139409328
• Molecular Formula: C24H22ClF3N2O4S
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.09
• IUPAC Name: 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
• SMILES: CCCS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C24H22ClF3N2O4S/c1-2-13-35(32,33)18-10-7-16(8-11-18)15-29-23(31)30-17-9-12-19(21(25)14-17)20-5-3-4-6-22(20)34-24(26,27)28/h3-12,14H,2,13,15H2,1H3,(H2,29,30,31)
• InChIKey: CMYBJXFPRUWNSV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea?

The IUPAC name of 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea (CID 139409328) is 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea.

What is the SMILES notation for 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea?

The canonical SMILES for 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea is CCCS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea?

The InChIKey is CMYBJXFPRUWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S/c1-2-13-35(32,33)18-10-7-16(8-11-18)15-29-23(31)30-17-9-12-19(21(25)14-17)20-5-3-4-6-22(20)34-24(26,27)28/h3-12,14H,2,13,15H2,1H3,(H2,29,30,31).

What are the key properties of 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea?

1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea has a molecular weight of 526.96 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 139409328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).