5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole

C31H26N4O5S2 — CID 66762780

IUPAC5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(-c4ccccc4)no3)c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc32)cc1
InChIInChI=1S/C31H26N4O5S2/c1-20(2)41(36,37)24-15-11-23(12-16-24)28-18-32-31-30(33-28)26(29-17-27(34-40-29)22-7-5-4-6-8-22)19-35(31)42(38,39)25-13-9-21(3)10-14-25/h4-20H,1-3H3
InChIKeyICUKJKOAJOTBDU-UHFFFAOYSA-N
MW598.71 g/mol
LogP6.15
Rot. Bonds7

About 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole

5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole (PubChem CID 66762780) has the molecular formula C31H26N4O5S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole
PubChem CID66762780
Molecular FormulaC31H26N4O5S2
Molecular Weight598.71 g/mol
Exact Mass598.13
IUPAC Name5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(-c4ccccc4)no3)c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc32)cc1
InChIInChI=1S/C31H26N4O5S2/c1-20(2)41(36,37)24-15-11-23(12-16-24)28-18-32-31-30(33-28)26(29-17-27(34-40-29)22-7-5-4-6-8-22)19-35(31)42(38,39)25-13-9-21(3)10-14-25/h4-20H,1-3H3
InChIKeyICUKJKOAJOTBDU-UHFFFAOYSA-N
XLogP6.15
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole (CID 66762780) is 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole is Cc1ccc(S(=O)(=O)n2cc(-c3cc(-c4ccccc4)no3)c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc32)cc1.
What is the InChIKey of 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole?
The InChIKey is ICUKJKOAJOTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S2/c1-20(2)41(36,37)24-15-11-23(12-16-24)28-18-32-31-30(33-28)26(29-17-27(34-40-29)22-7-5-4-6-8-22)19-35(31)42(38,39)25-13-9-21(3)10-14-25/h4-20H,1-3H3.
What are the key properties of 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole?
5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole has a molecular weight of 598.71 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)pyrrolo[2,3-b]pyrazin-7-yl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 66762780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).