5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C23H20ClFN4O3S — CID 90116808

IUPAC5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H20ClFN4O3S/c1-3-29(2)33(31,32)28-20-6-4-5-17(21(20)25)22(30)19-13-27-23-18(19)11-15(12-26-23)14-7-9-16(24)10-8-14/h4-13,28H,3H2,1-2H3,(H,26,27)
InChIKeyISJAOFKYDSFZSO-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.86
Rot. Bonds7

About 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90116808) has the molecular formula C23H20ClFN4O3S and a molecular weight of 486.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90116808
Molecular FormulaC23H20ClFN4O3S
Molecular Weight486.96 g/mol
Exact Mass486.09
IUPAC Name5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H20ClFN4O3S/c1-3-29(2)33(31,32)28-20-6-4-5-17(21(20)25)22(30)19-13-27-23-18(19)11-15(12-26-23)14-7-9-16(24)10-8-14/h4-13,28H,3H2,1-2H3,(H,26,27)
InChIKeyISJAOFKYDSFZSO-UHFFFAOYSA-N
XLogP4.86
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 90116808) is 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ISJAOFKYDSFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S/c1-3-29(2)33(31,32)28-20-6-4-5-17(21(20)25)22(30)19-13-27-23-18(19)11-15(12-26-23)14-7-9-16(24)10-8-14/h4-13,28H,3H2,1-2H3,(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 486.96 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90116808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).