3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide

C36H40N8O6S2 — CID 67374080

IUPAC3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.CNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/2C18H20N4O3S/c2*1-18(2,3)16(23)13-9-20-17-15(13)22-14(10-21-17)11-6-5-7-12(8-11)26(24,25)19-4/h2*5-10,19H,1-4H3,(H,20,21)
InChIKeyZIUBEYIDMLVUKF-UHFFFAOYSA-N
MW744.90 g/mol
LogP5.52
Rot. Bonds8

About 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide

3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide (PubChem CID 67374080) has the molecular formula C36H40N8O6S2 and a molecular weight of 744.90 g/mol. Its IUPAC name is 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide
PubChem CID67374080
Molecular FormulaC36H40N8O6S2
Molecular Weight744.90 g/mol
Exact Mass744.25
IUPAC Name3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.CNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/2C18H20N4O3S/c2*1-18(2,3)16(23)13-9-20-17-15(13)22-14(10-21-17)11-6-5-7-12(8-11)26(24,25)19-4/h2*5-10,19H,1-4H3,(H,20,21)
InChIKeyZIUBEYIDMLVUKF-UHFFFAOYSA-N
XLogP5.52
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide 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 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide (CID 67374080) is 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.CNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.
What is the InChIKey of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is ZIUBEYIDMLVUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N4O3S/c2*1-18(2,3)16(23)13-9-20-17-15(13)22-14(10-21-17)11-6-5-7-12(8-11)26(24,25)19-4/h2*5-10,19H,1-4H3,(H,20,21).
What are the key properties of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide?
3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 744.90 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67374080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).