N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide

C25H23ClFN3O5S — CID 135240837

About N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide

N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide (PubChem CID 135240837) has the molecular formula C25H23ClFN3O5S and a molecular weight of 531.99 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide
• PubChem CID: 135240837
• Molecular Formula: C25H23ClFN3O5S
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.10
• IUPAC Name: N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide
• SMILES: CCCCS(=O)(=O)Nc1ccc(O)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F
• InChI: InChI=1S/C25H23ClFN3O5S/c1-3-4-9-36(33,34)30-20-7-8-21(31)22(23(20)27)24(32)18-13-29-25-17(18)10-14(12-28-25)16-6-5-15(35-2)11-19(16)26/h5-8,10-13,30-31H,3-4,9H2,1-2H3,(H,28,29)
• InChIKey: SATDEKSEHPAYJI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide?

The IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide (CID 135240837) is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(O)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.

What is the InChIKey of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide?

The InChIKey is SATDEKSEHPAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O5S/c1-3-4-9-36(33,34)30-20-7-8-21(31)22(23(20)27)24(32)18-13-29-25-17(18)10-14(12-28-25)16-6-5-15(35-2)11-19(16)26/h5-8,10-13,30-31H,3-4,9H2,1-2H3,(H,28,29).

What are the key properties of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide?

N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide has a molecular weight of 531.99 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide is sourced from PubChem (CID 135240837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).