4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C23H18ClF3N4O5S — CID 126760993

About 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760993) has the molecular formula C23H18ClF3N4O5S and a molecular weight of 554.93 g/mol. Its IUPAC name is 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 126760993
• Molecular Formula: C23H18ClF3N4O5S
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.06
• IUPAC Name: 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cccnc1C(=O)c1c(OC)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H18ClF3N4O5S/c1-35-12-31(37(33,34)13-5-6-16(24)15(10-13)23(25,26)27)17-4-3-8-28-20(17)21(32)19-14-7-9-29-22(14)30-11-18(19)36-2/h3-11H,12H2,1-2H3,(H,29,30)
• InChIKey: MJHFUBAOLMSSJY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126760993) is 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cccnc1C(=O)c1c(OC)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is MJHFUBAOLMSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O5S/c1-35-12-31(37(33,34)13-5-6-16(24)15(10-13)23(25,26)27)17-4-3-8-28-20(17)21(32)19-14-7-9-29-22(14)30-11-18(19)36-2/h3-11H,12H2,1-2H3,(H,29,30).

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

4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 554.93 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).