N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane

C41H43BrCl4N6O6S2 — CID 160729662

About N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane

N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane (PubChem CID 160729662) has the molecular formula C41H43BrCl4N6O6S2 and a molecular weight of 1001.68 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane.

Molecular Properties

• Compound Name: N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane
• PubChem CID: 160729662
• Molecular Formula: C41H43BrCl4N6O6S2
• Molecular Weight: 1001.68 g/mol
• Exact Mass: 998.06
• IUPAC Name: N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane
• SMILES: C.CC(C)(C)c1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)ccc1Cl.COCN(c1cc(Cl)cnc1Br)S(=O)(=O)c1ccc(Cl)c(C(C)(C)C)c1
• InChI: InChI=1S/C23H20Cl2N4O3S.C17H19BrCl2N2O3S.CH4/c1-23(2,3)17-11-14(4-5-18(17)25)33(31,32)29-19-10-13(24)12-28-20(19)21(30)15-6-8-26-22-16(15)7-9-27-22;1-17(2,3)13-8-12(5-6-14(13)20)26(23,24)22(10-25-4)15-7-11(19)9-21-16(15)18;/h4-12,29H,1-3H3,(H,26,27);5-9H,10H2,1-4H3;1H4
• InChIKey: RUDZKNLBUVYTEM-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.68
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane?

The IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane (CID 160729662) is N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane.

What is the SMILES notation for N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane?

The canonical SMILES for N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane is C.CC(C)(C)c1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)ccc1Cl.COCN(c1cc(Cl)cnc1Br)S(=O)(=O)c1ccc(Cl)c(C(C)(C)C)c1.

What is the InChIKey of N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane?

The InChIKey is RUDZKNLBUVYTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3S.C17H19BrCl2N2O3S.CH4/c1-23(2,3)17-11-14(4-5-18(17)25)33(31,32)29-19-10-13(24)12-28-20(19)21(30)15-6-8-26-22-16(15)7-9-27-22;1-17(2,3)13-8-12(5-6-14(13)20)26(23,24)22(10-25-4)15-7-11(19)9-21-16(15)18;/h4-12,29H,1-3H3,(H,26,27);5-9H,10H2,1-4H3;1H4.

What are the key properties of N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane?

N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane has a molecular weight of 1001.68 g/mol, XLogP of 11.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-chloro-3-pyridinyl)-3-tert-butyl-4-chloro-N-(methoxymethyl)benzenesulfonamide;3-tert-butyl-4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]benzenesulfonamide;methane is sourced from PubChem (CID 160729662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).