3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide

C22H23Cl2F3N4O3S — CID 68886554

About 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide

3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide (PubChem CID 68886554) has the molecular formula C22H23Cl2F3N4O3S and a molecular weight of 551.42 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide
• PubChem CID: 68886554
• Molecular Formula: C22H23Cl2F3N4O3S
• Molecular Weight: 551.42 g/mol
• Exact Mass: 550.08
• IUPAC Name: 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide
• SMILES: CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CCN(CC(F)(F)F)S(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H23Cl2F3N4O3S/c1-30(13-15-5-7-16(8-6-15)21-28-10-11-29-21)19(32)9-12-31(14-22(25,26)27)35(33,34)20-17(23)3-2-4-18(20)24/h2-8H,9-14H2,1H3,(H,28,29)
• InChIKey: SOMFWSHSSLKPJQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide?

The IUPAC name of 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide (CID 68886554) is 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide.

What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide?

The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide is CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CCN(CC(F)(F)F)S(=O)(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide?

The InChIKey is SOMFWSHSSLKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N4O3S/c1-30(13-15-5-7-16(8-6-15)21-28-10-11-29-21)19(32)9-12-31(14-22(25,26)27)35(33,34)20-17(23)3-2-4-18(20)24/h2-8H,9-14H2,1H3,(H,28,29).

What are the key properties of 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide?

3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide has a molecular weight of 551.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dichlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpropanamide is sourced from PubChem (CID 68886554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).