2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide

C41H34N4O4S — CID 71154982

IUPAC2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(NC(=O)c2ccccc2O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H34N4O4S/c1-28(2)50(48,49)33-24-22-29(23-25-33)35-26-42-39-38(43-35)36(44-40(47)34-20-12-13-21-37(34)46)27-45(39)41(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-28,46H,1-2H3,(H,44,47)
InChIKeyZTKQXEHQDTUJRE-UHFFFAOYSA-N
MW678.81 g/mol
LogP8.08
Rot. Bonds9

About 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide

2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 71154982) has the molecular formula C41H34N4O4S and a molecular weight of 678.81 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID71154982
Molecular FormulaC41H34N4O4S
Molecular Weight678.81 g/mol
Exact Mass678.23
IUPAC Name2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(NC(=O)c2ccccc2O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H34N4O4S/c1-28(2)50(48,49)33-24-22-29(23-25-33)35-26-42-39-38(43-35)36(44-40(47)34-20-12-13-21-37(34)46)27-45(39)41(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-28,46H,1-2H3,(H,44,47)
InChIKeyZTKQXEHQDTUJRE-UHFFFAOYSA-N
XLogP8.08
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 71154982) is 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(NC(=O)c2ccccc2O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is ZTKQXEHQDTUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O4S/c1-28(2)50(48,49)33-24-22-29(23-25-33)35-26-42-39-38(43-35)36(44-40(47)34-20-12-13-21-37(34)46)27-45(39)41(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-28,46H,1-2H3,(H,44,47).
What are the key properties of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?
2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 678.81 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 71154982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).