N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide

C27H28FN3O5S — CID 174777207

About N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide

N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide (PubChem CID 174777207) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide
• PubChem CID: 174777207
• Molecular Formula: C27H28FN3O5S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide
• SMILES: CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(C)(C)O)cc4)cc23)c1F
• InChI: InChI=1S/C27H28FN3O5S/c1-4-5-13-37(35,36)31(34)23-8-6-7-20(24(23)28)25(32)22-16-30-26-21(22)14-18(15-29-26)17-9-11-19(12-10-17)27(2,3)33/h6-12,14-16,31,33H,4-5,13H2,1-3H3,(H,29,30)
• InChIKey: ZODMDEXWADYKFU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 127.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide?

The IUPAC name of N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide (CID 174777207) is N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide.

What is the SMILES notation for N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide?

The canonical SMILES for N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide is CCCCS(=O)(=O)[NH+]([O-])c1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(C)(C)O)cc4)cc23)c1F.

What is the InChIKey of N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide?

The InChIKey is ZODMDEXWADYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-4-5-13-37(35,36)31(34)23-8-6-7-20(24(23)28)25(32)22-16-30-26-21(22)14-18(15-29-26)17-9-11-19(12-10-17)27(2,3)33/h6-12,14-16,31,33H,4-5,13H2,1-3H3,(H,29,30).

What are the key properties of N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide?

N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide has a molecular weight of 525.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butylsulfonyl-2-fluoro-3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzeneamine oxide is sourced from PubChem (CID 174777207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).