N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H20N4O4S — CID 136620006

IUPACN-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccccc4O)c3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-12-24-21-20(25-18)16(11-23-21)22(28)26-17-5-3-4-6-19(17)27/h3-13,27H,1-2H3,(H,23,24)(H,26,28)
InChIKeyMYNVAWKCCBPJSR-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.76
Rot. Bonds5

About N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 136620006) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID136620006
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccccc4O)c3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-12-24-21-20(25-18)16(11-23-21)22(28)26-17-5-3-4-6-19(17)27/h3-13,27H,1-2H3,(H,23,24)(H,26,28)
InChIKeyMYNVAWKCCBPJSR-UHFFFAOYSA-N
XLogP3.76
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 136620006) is N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccccc4O)c3n2)cc1.
What is the InChIKey of N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MYNVAWKCCBPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-12-24-21-20(25-18)16(11-23-21)22(28)26-17-5-3-4-6-19(17)27/h3-13,27H,1-2H3,(H,23,24)(H,26,28).
What are the key properties of N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 136620006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).