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

C20H22BClN2O4S — CID 158033224

IUPAC2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cl)c(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C20H22BClN2O4S/c1-13-8-10-14(11-9-13)29(25,26)24-17(22)16(15-7-6-12-23-18(15)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
InChIKeyFHKXYWCQWUTYKP-UHFFFAOYSA-N
MW432.74 g/mol
LogP3.53
Rot. Bonds3

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

2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158033224) has the molecular formula C20H22BClN2O4S and a molecular weight of 432.74 g/mol. Its IUPAC name is 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID158033224
Molecular FormulaC20H22BClN2O4S
Molecular Weight432.74 g/mol
Exact Mass432.11
IUPAC Name2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(Cl)c(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C20H22BClN2O4S/c1-13-8-10-14(11-9-13)29(25,26)24-17(22)16(15-7-6-12-23-18(15)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3
InChIKeyFHKXYWCQWUTYKP-UHFFFAOYSA-N
XLogP3.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 852078
4-Chloro-1-benzenesulfonyl-7-azaindole
CID 5060224
1-[(2,4-dichlorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine
CID 1491483
1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 1479966
1-[(4-chlorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine
CID 2767864
1-(2,4,6-Trimethyl-Benzenesulfonyl)-1H-Pyrrolo[2,3-B]Pyridine
CID 71562311
4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 44228967
1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 45588137
1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester
CID 49758926
N-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxamide
CID 155814388
5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 67285690
1-Benzyl-3-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 71306537

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158033224) is 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(Cl)c(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.
What is the InChIKey of 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is FHKXYWCQWUTYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BClN2O4S/c1-13-8-10-14(11-9-13)29(25,26)24-17(22)16(15-7-6-12-23-18(15)24)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3.
What are the key properties of 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 432.74 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158033224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).