5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C21H15Cl3F2N4O3S — CID 145181955

About 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 145181955) has the molecular formula C21H15Cl3F2N4O3S and a molecular weight of 547.80 g/mol. Its IUPAC name is 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 145181955
• Molecular Formula: C21H15Cl3F2N4O3S
• Molecular Weight: 547.80 g/mol
• Exact Mass: 545.99
• IUPAC Name: 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: CC1(C)C(=O)N(Cc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)c2cnc(Cl)c(Cl)c21
• InChI: InChI=1S/C21H15Cl3F2N4O3S/c1-21(2)17-13(8-27-19(24)18(17)23)30(20(21)31)9-10-6-12(25)14(7-11(10)22)34(32,33)29-16-5-3-4-15(26)28-16/h3-8H,9H2,1-2H3,(H,28,29)
• InChIKey: QIUPXGMJOLQBGH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 145181955) is 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CC1(C)C(=O)N(Cc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)c2cnc(Cl)c(Cl)c21.

What is the InChIKey of 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The InChIKey is QIUPXGMJOLQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F2N4O3S/c1-21(2)17-13(8-27-19(24)18(17)23)30(20(21)31)9-10-6-12(25)14(7-11(10)22)34(32,33)29-16-5-3-4-15(26)28-16/h3-8H,9H2,1-2H3,(H,28,29).

What are the key properties of 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 547.80 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(4,5-dichloro-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridin-1-yl)methyl]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 145181955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).