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

C23H28Cl2N4O3S — CID 69421728

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

4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 69421728) has the molecular formula C23H28Cl2N4O3S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
• PubChem CID: 69421728
• Molecular Formula: C23H28Cl2N4O3S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.13
• IUPAC Name: 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H28Cl2N4O3S/c1-29(15-11-17-7-9-18(10-8-17)23-27-13-14-28-23)21(30)6-3-12-26-16-33(31,32)20-5-2-4-19(24)22(20)25/h2,4-5,7-10,26H,3,6,11-16H2,1H3,(H,27,28)
• InChIKey: JRZDUVLEDUBMIC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 69421728) is 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

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

The canonical SMILES for 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl.

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

The InChIKey is JRZDUVLEDUBMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3S/c1-29(15-11-17-7-9-18(10-8-17)23-27-13-14-28-23)21(30)6-3-12-26-16-33(31,32)20-5-2-4-19(24)22(20)25/h2,4-5,7-10,26H,3,6,11-16H2,1H3,(H,27,28).

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

4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 511.48 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 69421728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).