4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid

C25H29Cl2F3N4O5S — CID 69423248

About 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid

4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 69423248) has the molecular formula C25H29Cl2F3N4O5S and a molecular weight of 625.50 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69423248
• Molecular Formula: C25H29Cl2F3N4O5S
• Molecular Weight: 625.50 g/mol
• Exact Mass: 624.12
• IUPAC Name: 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28Cl2N4O3S.C2HF3O2/c1-29(14-10-17-4-6-18(7-5-17)23-27-12-13-28-23)22(30)3-2-11-26-16-33(31,32)19-8-9-20(24)21(25)15-19;3-2(4,5)1(6)7/h4-9,15,26H,2-3,10-14,16H2,1H3,(H,27,28);(H,6,7)
• InChIKey: MVKGUTVEDQHUAS-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid (CID 69423248) is 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is MVKGUTVEDQHUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3S.C2HF3O2/c1-29(14-10-17-4-6-18(7-5-17)23-27-12-13-28-23)22(30)3-2-11-26-16-33(31,32)19-8-9-20(24)21(25)15-19;3-2(4,5)1(6)7/h4-9,15,26H,2-3,10-14,16H2,1H3,(H,27,28);(H,6,7).

What are the key properties of 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid?

4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.50 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69423248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).