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

C20H25BN2O4S — CID 71173028

IUPAC1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C20H25BN2O4S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-12,17H,13H2,1-5H3
InChIKeyPHHCQHTVHHVBJK-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.31
Rot. Bonds3

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

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 71173028) has the molecular formula C20H25BN2O4S and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID71173028
Molecular FormulaC20H25BN2O4S
Molecular Weight400.31 g/mol
Exact Mass400.16
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1
InChIInChI=1S/C20H25BN2O4S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-12,17H,13H2,1-5H3
InChIKeyPHHCQHTVHHVBJK-UHFFFAOYSA-N
XLogP3.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 178201418
6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;N-[(4-chlorophenyl)methyl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;2,6-dibromopyridine
CID 160691108
(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 139148435
2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1,8-naphthyridin-4-one
CID 178178489
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
CID 164626964
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 135008129
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626

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)-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (CID 71173028) is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is PHHCQHTVHHVBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O4S/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-12,17H,13H2,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 400.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71173028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).