N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C19H17ClF6N2O3S — CID 90901797

About N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 90901797) has the molecular formula C19H17ClF6N2O3S and a molecular weight of 502.86 g/mol. Its IUPAC name is N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 90901797
• Molecular Formula: C19H17ClF6N2O3S
• Molecular Weight: 502.86 g/mol
• Exact Mass: 502.06
• IUPAC Name: N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCCC(=NOCc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H17ClF6N2O3S/c1-2-3-16(27-31-11-12-4-6-13(7-5-12)18(21,22)23)15-10-14(20)8-9-17(15)28-32(29,30)19(24,25)26/h4-10,28H,2-3,11H2,1H3
• InChIKey: WMSDIZONAPRFRC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.86
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 90901797) is N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCCC(=NOCc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is WMSDIZONAPRFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6N2O3S/c1-2-3-16(27-31-11-12-4-6-13(7-5-12)18(21,22)23)15-10-14(20)8-9-17(15)28-32(29,30)19(24,25)26/h4-10,28H,2-3,11H2,1H3.

What are the key properties of N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 502.86 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90901797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).