3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C30H32F3N3O5S — CID 59637679

About 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 59637679) has the molecular formula C30H32F3N3O5S and a molecular weight of 603.66 g/mol. Its IUPAC name is 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• PubChem CID: 59637679
• Molecular Formula: C30H32F3N3O5S
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.20
• IUPAC Name: 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccccc2Cc2ccccc2OCCCN(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C30H32F3N3O5S/c1-29(38,28(37)35-23-14-15-25(34-2)24(19-23)30(31,32)33)20-42(39,40)27-13-8-6-11-22(27)18-21-10-5-7-12-26(21)41-17-9-16-36(3)4/h5-8,10-15,19,38H,9,16-18,20H2,1,3-4H3,(H,35,37)
• InChIKey: DIQPHYYQRJPQJD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The IUPAC name of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 59637679) is 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

What is the SMILES notation for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The canonical SMILES for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccccc2Cc2ccccc2OCCCN(C)C)cc1C(F)(F)F.

What is the InChIKey of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

The InChIKey is DIQPHYYQRJPQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5S/c1-29(38,28(37)35-23-14-15-25(34-2)24(19-23)30(31,32)33)20-42(39,40)27-13-8-6-11-22(27)18-21-10-5-7-12-26(21)41-17-9-16-36(3)4/h5-8,10-15,19,38H,9,16-18,20H2,1,3-4H3,(H,35,37).

What are the key properties of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?

3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 603.66 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 59637679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).