2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C21H20ClN5O3S — CID 66734691

IUPAC2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(C(N)=O)c3cc(Cl)cnc3n2C2=CC=C2)nc1
InChIInChI=1S/C21H20ClN5O3S/c1-21(2,3)26-31(29,30)14-7-8-16(24-11-14)18-17(19(23)28)15-9-12(22)10-25-20(15)27(18)13-5-4-6-13/h4-11,26H,1-3H3,(H2,23,28)
InChIKeyQRWKABOMJGDIIC-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.34
Rot. Bonds5

About 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide

2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 66734691) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID66734691
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(C(N)=O)c3cc(Cl)cnc3n2C2=CC=C2)nc1
InChIInChI=1S/C21H20ClN5O3S/c1-21(2,3)26-31(29,30)14-7-8-16(24-11-14)18-17(19(23)28)15-9-12(22)10-25-20(15)27(18)13-5-4-6-13/h4-11,26H,1-3H3,(H2,23,28)
InChIKeyQRWKABOMJGDIIC-UHFFFAOYSA-N
XLogP3.34
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 66734691) is 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2c(C(N)=O)c3cc(Cl)cnc3n2C2=CC=C2)nc1.
What is the InChIKey of 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is QRWKABOMJGDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-21(2,3)26-31(29,30)14-7-8-16(24-11-14)18-17(19(23)28)15-9-12(22)10-25-20(15)27(18)13-5-4-6-13/h4-11,26H,1-3H3,(H2,23,28).
What are the key properties of 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(tert-butylsulfamoyl)-2-pyridinyl]-5-chloro-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 66734691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).