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

C34H36N8O6S2 — CID 67370450

IUPAC3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12
InChIInChI=1S/2C17H18N4O3S/c2*1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(7-10)25(18,23)24/h2*4-9H,1-3H3,(H,19,20)(H2,18,23,24)
InChIKeyGOJMZZKHTZFQRL-UHFFFAOYSA-N
MW716.85 g/mol
LogP5.00
Rot. Bonds6

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

3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide (PubChem CID 67370450) has the molecular formula C34H36N8O6S2 and a molecular weight of 716.85 g/mol. Its IUPAC name is 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide
PubChem CID67370450
Molecular FormulaC34H36N8O6S2
Molecular Weight716.85 g/mol
Exact Mass716.22
IUPAC Name3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12
InChIInChI=1S/2C17H18N4O3S/c2*1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(7-10)25(18,23)24/h2*4-9H,1-3H3,(H,19,20)(H2,18,23,24)
InChIKeyGOJMZZKHTZFQRL-UHFFFAOYSA-N
XLogP5.00
TPSA237.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide (CID 67370450) is 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)nc12.
What is the InChIKey of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is GOJMZZKHTZFQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N4O3S/c2*1-17(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-5-4-6-11(7-10)25(18,23)24/h2*4-9H,1-3H3,(H,19,20)(H2,18,23,24).
What are the key properties of 3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide?
3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 716.85 g/mol, XLogP of 5.00, 6 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]benzenesulfonamide is sourced from PubChem (CID 67370450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).