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

C21H22BN3O4S — CID 118998185

IUPAC1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C#N)cnc32)cc1
InChIInChI=1S/C21H22BN3O4S/c1-14-6-8-16(9-7-14)30(26,27)25-13-18(17-10-15(11-23)12-24-19(17)25)22-28-20(2,3)21(4,5)29-22/h6-10,12-13H,1-5H3
InChIKeyYUFBAYPTNMUTFV-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.75
Rot. Bonds3

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

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 118998185) has the molecular formula C21H22BN3O4S and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID118998185
Molecular FormulaC21H22BN3O4S
Molecular Weight423.30 g/mol
Exact Mass423.14
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C#N)cnc32)cc1
InChIInChI=1S/C21H22BN3O4S/c1-14-6-8-16(9-7-14)30(26,27)25-13-18(17-10-15(11-23)12-24-19(17)25)22-28-20(2,3)21(4,5)29-22/h6-10,12-13H,1-5H3
InChIKeyYUFBAYPTNMUTFV-UHFFFAOYSA-N
XLogP2.75
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 118998185) is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C#N)cnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is YUFBAYPTNMUTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN3O4S/c1-14-6-8-16(9-7-14)30(26,27)25-13-18(17-10-15(11-23)12-24-19(17)25)22-28-20(2,3)21(4,5)29-22/h6-10,12-13H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 423.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 118998185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).