4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

C21H14ClF3N4O2S — CID 77244744

IUPAC4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2C2=CC=C2)cc1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N4O2S/c1-12(21(23,24)25)28-32(30,31)16-7-5-13(6-8-16)19-18(10-26)17-9-14(22)11-27-20(17)29(19)15-3-2-4-15/h2-9,11-12,28H,1H3
InChIKeyJNNJFSWPHWFGPX-UHFFFAOYSA-N
MW478.88 g/mol
LogP4.87
Rot. Bonds5

About 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (PubChem CID 77244744) has the molecular formula C21H14ClF3N4O2S and a molecular weight of 478.88 g/mol. Its IUPAC name is 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
PubChem CID77244744
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC Name4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2C2=CC=C2)cc1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N4O2S/c1-12(21(23,24)25)28-32(30,31)16-7-5-13(6-8-16)19-18(10-26)17-9-14(22)11-27-20(17)29(19)15-3-2-4-15/h2-9,11-12,28H,1H3
InChIKeyJNNJFSWPHWFGPX-UHFFFAOYSA-N
XLogP4.87
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (CID 77244744) is 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2C2=CC=C2)cc1)C(F)(F)F.
What is the InChIKey of 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The InChIKey is JNNJFSWPHWFGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c1-12(21(23,24)25)28-32(30,31)16-7-5-13(6-8-16)19-18(10-26)17-9-14(22)11-27-20(17)29(19)15-3-2-4-15/h2-9,11-12,28H,1H3.
What are the key properties of 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide has a molecular weight of 478.88 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 77244744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).