4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide

C35H25Cl4F6N9O8S2 — CID 157341133

About 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide

4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 157341133) has the molecular formula C35H25Cl4F6N9O8S2 and a molecular weight of 1019.57 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide
• PubChem CID: 157341133
• Molecular Formula: C35H25Cl4F6N9O8S2
• Molecular Weight: 1019.57 g/mol
• Exact Mass: 1016.99
• IUPAC Name: 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide
• SMILES: COCN(c1cc(Cl)cnc1C(=O)N(C)OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2nc[nH]c12
• InChI: InChI=1S/C18H9Cl2F3N6O3S.C17H16Cl2F3N3O5S/c19-8-3-12(29-33(31,32)9-1-2-11(20)10(4-9)18(21,22)23)13(24-5-8)16(30)14-15-17(27-6-25-14)28-7-26-15;1-24(30-3)16(26)15-14(6-10(18)8-23-15)25(9-29-2)31(27,28)11-4-5-13(19)12(7-11)17(20,21)22/h1-7,29H,(H,25,26,27,28);4-8H,9H2,1-3H3
• InChIKey: BGKHQVNTCWRNMP-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 219.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.57
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide (CID 157341133) is 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide is COCN(c1cc(Cl)cnc1C(=O)N(C)OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2nc[nH]c12.

What is the InChIKey of 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide?

The InChIKey is BGKHQVNTCWRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N6O3S.C17H16Cl2F3N3O5S/c19-8-3-12(29-33(31,32)9-1-2-11(20)10(4-9)18(21,22)23)13(24-5-8)16(30)14-15-17(27-6-25-14)28-7-26-15;1-24(30-3)16(26)15-14(6-10(18)8-23-15)25(9-29-2)31(27,28)11-4-5-13(19)12(7-11)17(20,21)22/h1-7,29H,(H,25,26,27,28);4-8H,9H2,1-3H3.

What are the key properties of 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide?

4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 1019.57 g/mol, XLogP of 7.95, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 157341133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).