2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C19H21Cl3F3N5O3S — CID 58509211

About 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 58509211) has the molecular formula C19H21Cl3F3N5O3S and a molecular weight of 562.83 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• PubChem CID: 58509211
• Molecular Formula: C19H21Cl3F3N5O3S
• Molecular Weight: 562.83 g/mol
• Exact Mass: 561.04
• IUPAC Name: 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• SMILES: Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1Cl)C(=O)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C19H21Cl3F3N5O3S/c20-12-9-13(21)16(14(26)10-12)34(32,33)28-15(3-7-30-8-4-27-18(30)22)17(31)29-5-1-11(2-6-29)19(23,24)25/h4,8-11,15,28H,1-3,5-7,26H2
• InChIKey: ZARCIBHFRYCYMW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The IUPAC name of 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 58509211) is 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The canonical SMILES for 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1Cl)C(=O)N1CCC(C(F)(F)F)CC1.

What is the InChIKey of 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The InChIKey is ZARCIBHFRYCYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3F3N5O3S/c20-12-9-13(21)16(14(26)10-12)34(32,33)28-15(3-7-30-8-4-27-18(30)22)17(31)29-5-1-11(2-6-29)19(23,24)25/h4,8-11,15,28H,1-3,5-7,26H2.

What are the key properties of 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 562.83 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).