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

C22H20N4O4S — CID 89381653

IUPACN-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NOc4ccccc4)c3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14(2)31(28,29)17-10-8-15(9-11-17)19-13-24-21-20(25-19)18(12-23-21)22(27)26-30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24)(H,26,27)
InChIKeyGPUCEVHOXFKQPV-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.53
Rot. Bonds6

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

N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89381653) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID89381653
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NOc4ccccc4)c3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14(2)31(28,29)17-10-8-15(9-11-17)19-13-24-21-20(25-19)18(12-23-21)22(27)26-30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24)(H,26,27)
InChIKeyGPUCEVHOXFKQPV-UHFFFAOYSA-N
XLogP3.53
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89381653) is N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-phenoxy-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)NOc4ccccc4)c3n2)cc1.
What is the InChIKey of N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GPUCEVHOXFKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14(2)31(28,29)17-10-8-15(9-11-17)19-13-24-21-20(25-19)18(12-23-21)22(27)26-30-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24)(H,26,27).
What are the key properties of N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenoxy-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89381653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).