1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C30H31BN4O6S2 — CID 59699799

IUPAC1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cc1
InChIInChI=1S/C30H31BN4O6S2/c1-20-7-11-23(12-8-20)42(36,37)34-19-26(27-15-16-33-35(27)43(38,39)24-13-9-21(2)10-14-24)25-17-22(18-32-28(25)34)31-40-29(3,4)30(5,6)41-31/h7-19H,1-6H3
InChIKeyCEIUZPRXCBBXPR-UHFFFAOYSA-N
MW618.55 g/mol
LogP4.29
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59699799) has the molecular formula C30H31BN4O6S2 and a molecular weight of 618.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID59699799
Molecular FormulaC30H31BN4O6S2
Molecular Weight618.55 g/mol
Exact Mass618.18
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cc1
InChIInChI=1S/C30H31BN4O6S2/c1-20-7-11-23(12-8-20)42(36,37)34-19-26(27-15-16-33-35(27)43(38,39)24-13-9-21(2)10-14-24)25-17-22(18-32-28(25)34)31-40-29(3,4)30(5,6)41-31/h7-19H,1-6H3
InChIKeyCEIUZPRXCBBXPR-UHFFFAOYSA-N
XLogP4.29
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 59699799) is 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2nccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is CEIUZPRXCBBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BN4O6S2/c1-20-7-11-23(12-8-20)42(36,37)34-19-26(27-15-16-33-35(27)43(38,39)24-13-9-21(2)10-14-24)25-17-22(18-32-28(25)34)31-40-29(3,4)30(5,6)41-31/h7-19H,1-6H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 618.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59699799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).