4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C19H21Cl2F3N6O5S — CID 58509257

About 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 58509257) has the molecular formula C19H21Cl2F3N6O5S and a molecular weight of 573.38 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• PubChem CID: 58509257
• Molecular Formula: C19H21Cl2F3N6O5S
• Molecular Weight: 573.38 g/mol
• Exact Mass: 572.06
• IUPAC Name: 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
• SMILES: Nc1c(Cl)cc(S(=O)(=O)NC(CCn2ccnc2[N+](=O)[O-])C(=O)N2CCC(C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C19H21Cl2F3N6O5S/c20-13-9-12(10-14(21)16(13)25)36(34,35)27-15(3-7-29-8-4-26-18(29)30(32)33)17(31)28-5-1-11(2-6-28)19(22,23)24/h4,8-11,15,27H,1-3,5-7,25H2
• InChIKey: BODPHOAZMQYBFX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 153.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.38
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 58509257) is 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is Nc1c(Cl)cc(S(=O)(=O)NC(CCn2ccnc2[N+](=O)[O-])C(=O)N2CCC(C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

The InChIKey is BODPHOAZMQYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N6O5S/c20-13-9-12(10-14(21)16(13)25)36(34,35)27-15(3-7-29-8-4-26-18(29)30(32)33)17(31)28-5-1-11(2-6-28)19(22,23)24/h4,8-11,15,27H,1-3,5-7,25H2.

What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?

4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 573.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).