4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C21H15Cl3F3N3O6S — CID 87091687

About 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87091687) has the molecular formula C21H15Cl3F3N3O6S and a molecular weight of 600.79 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 87091687
• Molecular Formula: C21H15Cl3F3N3O6S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 598.97
• IUPAC Name: 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cc(Cl)cnc1C(O)c1c(Cl)cccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H15Cl3F3N3O6S/c1-36-10-29(37(34,35)12-5-6-14(23)13(8-12)21(25,26)27)17-7-11(22)9-28-19(17)20(31)18-15(24)3-2-4-16(18)30(32)33/h2-9,20,31H,10H2,1H3
• InChIKey: CLXKJNNHLFOKOE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 87091687) is 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(O)c1c(Cl)cccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is CLXKJNNHLFOKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F3N3O6S/c1-36-10-29(37(34,35)12-5-6-14(23)13(8-12)21(25,26)27)17-7-11(22)9-28-19(17)20(31)18-15(24)3-2-4-16(18)30(32)33/h2-9,20,31H,10H2,1H3.

What are the key properties of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 600.79 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87091687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).