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

C24H27ClF3N5O7S — CID 69422184

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

3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 69422184) has the molecular formula C24H27ClF3N5O7S and a molecular weight of 622.02 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69422184
• Molecular Formula: C24H27ClF3N5O7S
• Molecular Weight: 622.02 g/mol
• Exact Mass: 621.13
• IUPAC Name: 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26ClN5O5S.C2HF3O2/c1-27(13-9-16-2-4-17(5-3-16)22-25-11-12-26-22)21(29)8-10-24-15-34(32,33)18-6-7-19(23)20(14-18)28(30)31;3-2(4,5)1(6)7/h2-7,14,24H,8-13,15H2,1H3,(H,25,26);(H,6,7)
• InChIKey: DZYXSQACFRVQEG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 171.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.02
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 69422184) is 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is DZYXSQACFRVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5S.C2HF3O2/c1-27(13-9-16-2-4-17(5-3-16)22-25-11-12-26-22)21(29)8-10-24-15-34(32,33)18-6-7-19(23)20(14-18)28(30)31;3-2(4,5)1(6)7/h2-7,14,24H,8-13,15H2,1H3,(H,25,26);(H,6,7).

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

3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 622.02 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3-nitrophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69422184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).