N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

C19H14Cl2F3N5O3S — CID 76653652

About N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 76653652) has the molecular formula C19H14Cl2F3N5O3S and a molecular weight of 520.32 g/mol. Its IUPAC name is N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 76653652
• Molecular Formula: C19H14Cl2F3N5O3S
• Molecular Weight: 520.32 g/mol
• Exact Mass: 519.01
• IUPAC Name: N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CON=C(c1ccnc(N)c1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H14Cl2F3N5O3S/c1-32-28-17(10-4-5-26-16(25)6-10)18-15(7-11(20)9-27-18)29-33(30,31)12-2-3-14(21)13(8-12)19(22,23)24/h2-9,29H,1H3,(H2,25,26)
• InChIKey: DZBDYEIRKBASSX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.32
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 76653652) is N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is CON=C(c1ccnc(N)c1)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is DZBDYEIRKBASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O3S/c1-32-28-17(10-4-5-26-16(25)6-10)18-15(7-11(20)9-27-18)29-33(30,31)12-2-3-14(21)13(8-12)19(22,23)24/h2-9,29H,1H3,(H2,25,26).

What are the key properties of N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 520.32 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[C-(2-amino-4-pyridinyl)-N-methoxycarbonimidoyl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 76653652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).