N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide

C24H19ClF2N3O4S- — CID 174777164

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide (PubChem CID 174777164) has the molecular formula C24H19ClF2N3O4S- and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide
• PubChem CID: 174777164
• Molecular Formula: C24H19ClF2N3O4S-
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.08
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide
• SMILES: CCCCS(=O)(=O)N([O-])c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C24H19ClF2N3O4S/c1-2-3-10-35(33,34)30(32)20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14/h4-9,11-13H,2-3,10H2,1H3,(H,28,29)/q-1
• InChIKey: YGEKBSJIUHMEHE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide (CID 174777164) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide is CCCCS(=O)(=O)N([O-])c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide?

The InChIKey is YGEKBSJIUHMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N3O4S/c1-2-3-10-35(33,34)30(32)20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14/h4-9,11-13H,2-3,10H2,1H3,(H,28,29)/q-1.

What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide has a molecular weight of 518.95 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-oxidobutane-1-sulfonamide is sourced from PubChem (CID 174777164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).