N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C44H33Cl2F6N9O6S2 — CID 159541100

About N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 159541100) has the molecular formula C44H33Cl2F6N9O6S2 and a molecular weight of 1032.83 g/mol. Its IUPAC name is N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159541100
• Molecular Formula: C44H33Cl2F6N9O6S2
• Molecular Weight: 1032.83 g/mol
• Exact Mass: 1031.13
• IUPAC Name: N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CCON=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F
• InChI: InChI=1S/C23H19ClF3N5O3S.C21H14ClF3N4O3S/c1-3-35-31-20(16-6-8-28-22-17(16)7-9-29-22)21-19(10-14(24)12-30-21)32-36(33,34)15-5-4-13(2)18(11-15)23(25,26)27;1-11-2-3-13(9-16(11)21(23,24)25)33(31,32)29-17-8-12(22)10-28-18(17)19(30)14-4-6-26-20-15(14)5-7-27-20/h4-12,32H,3H2,1-2H3,(H,28,29);2-10,29H,1H3,(H,26,27)
• InChIKey: MEFJVEIPAGETDN-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 214.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.83
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 159541100) is N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is CCON=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F.

What is the InChIKey of N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is MEFJVEIPAGETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3S.C21H14ClF3N4O3S/c1-3-35-31-20(16-6-8-28-22-17(16)7-9-29-22)21-19(10-14(24)12-30-21)32-36(33,34)15-5-4-13(2)18(11-15)23(25,26)27;1-11-2-3-13(9-16(11)21(23,24)25)33(31,32)29-17-8-12(22)10-28-18(17)19(30)14-4-6-26-20-15(14)5-7-27-20/h4-12,32H,3H2,1-2H3,(H,28,29);2-10,29H,1H3,(H,26,27).

What are the key properties of N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1032.83 g/mol, XLogP of 10.50, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[N-ethoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).