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

C23H19ClFN3O3S — CID 58087457

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H19ClFN3O3S/c1-2-10-32(30,31)28-20-5-3-4-17(21(20)25)22(29)19-13-27-23-18(19)11-15(12-26-23)14-6-8-16(24)9-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,27)
InChIKeyMBKQIUFIUUSLMZ-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.41
Rot. Bonds7

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 58087457) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID58087457
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H19ClFN3O3S/c1-2-10-32(30,31)28-20-5-3-4-17(21(20)25)22(29)19-13-27-23-18(19)11-15(12-26-23)14-6-8-16(24)9-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,27)
InChIKeyMBKQIUFIUUSLMZ-UHFFFAOYSA-N
XLogP5.41
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide (CID 58087457) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(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-fluorophenyl]propane-1-sulfonamide?
The InChIKey is MBKQIUFIUUSLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c1-2-10-32(30,31)28-20-5-3-4-17(21(20)25)22(29)19-13-27-23-18(19)11-15(12-26-23)14-6-8-16(24)9-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,27).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 471.94 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).