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

C41H25Cl4F6N9O6S2 — CID 159020345

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

4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 159020345) has the molecular formula C41H25Cl4F6N9O6S2 and a molecular weight of 1059.64 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159020345
• Molecular Formula: C41H25Cl4F6N9O6S2
• Molecular Weight: 1059.64 g/mol
• Exact Mass: 1057.00
• IUPAC Name: 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CON=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C21H14Cl2F3N5O3S.C20H11Cl2F3N4O3S/c1-34-30-18(13-4-6-27-20-14(13)5-7-28-20)19-17(8-11(22)10-29-19)31-35(32,33)12-2-3-16(23)15(9-12)21(24,25)26;21-10-7-16(29-33(31,32)11-1-2-15(22)14(8-11)20(23,24)25)17(28-9-10)18(30)12-3-5-26-19-13(12)4-6-27-19/h2-10,31H,1H3,(H,27,28);1-9,29H,(H,26,27)
• InChIKey: JTPMXANNYYPHKG-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 214.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.64
LogP ≤ 5	10.80
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 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 159020345) is 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CON=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.

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

The InChIKey is JTPMXANNYYPHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O3S.C20H11Cl2F3N4O3S/c1-34-30-18(13-4-6-27-20-14(13)5-7-28-20)19-17(8-11(22)10-29-19)31-35(32,33)12-2-3-16(23)15(9-12)21(24,25)26;21-10-7-16(29-33(31,32)11-1-2-15(22)14(8-11)20(23,24)25)17(28-9-10)18(30)12-3-5-26-19-13(12)4-6-27-19/h2-10,31H,1H3,(H,27,28);1-9,29H,(H,26,27).

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

4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1059.64 g/mol, XLogP of 10.80, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-[N-methoxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159020345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).