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

C19H23Cl2F3N6O4S — CID 89142936

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

2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 89142936) has the molecular formula C19H23Cl2F3N6O4S and a molecular weight of 559.40 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-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-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• PubChem CID: 89142936
• Molecular Formula: C19H23Cl2F3N6O4S
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.08
• IUPAC Name: 2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• SMILES: Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1NO)C(=O)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C19H23Cl2F3N6O4S/c20-12-9-13(21)16(14(25)10-12)35(33,34)28-15(3-7-30-8-4-26-18(30)27-32)17(31)29-5-1-11(2-6-29)19(22,23)24/h4,8-11,15,28,32H,1-3,5-7,25H2,(H,26,27)
• InChIKey: SBLLJCRRYGMURX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-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-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 89142936) is 2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-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-(hydroxyamino)imidazol-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-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(CCn1ccnc1NO)C(=O)N1CCC(C(F)(F)F)CC1.

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

The InChIKey is SBLLJCRRYGMURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2F3N6O4S/c20-12-9-13(21)16(14(25)10-12)35(33,34)28-15(3-7-30-8-4-26-18(30)27-32)17(31)29-5-1-11(2-6-29)19(22,23)24/h4,8-11,15,28,32H,1-3,5-7,25H2,(H,26,27).

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

2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 559.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 89142936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).