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

C20H22BN3O6S — CID 123135452

IUPAC1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc([N+](=O)[O-])cnc32)cc1
InChIInChI=1S/C20H22BN3O6S/c1-13-6-8-15(9-7-13)31(27,28)23-12-17(21-29-19(2,3)20(4,5)30-21)16-10-14(24(25)26)11-22-18(16)23/h6-12H,1-5H3
InChIKeyREJCWPPKVCVXIB-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.79
Rot. Bonds4

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

1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123135452) has the molecular formula C20H22BN3O6S and a molecular weight of 443.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID123135452
Molecular FormulaC20H22BN3O6S
Molecular Weight443.29 g/mol
Exact Mass443.13
IUPAC Name1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc([N+](=O)[O-])cnc32)cc1
InChIInChI=1S/C20H22BN3O6S/c1-13-6-8-15(9-7-13)31(27,28)23-12-17(21-29-19(2,3)20(4,5)30-21)16-10-14(24(25)26)11-22-18(16)23/h6-12H,1-5H3
InChIKeyREJCWPPKVCVXIB-UHFFFAOYSA-N
XLogP2.79
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 71055218
3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163842628
4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 150066926
1-benzyl-N-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
CID 123169593
7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
CID 123135650
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 163283105
7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 166042030

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 123135452) is 1-(4-methylphenyl)sulfonyl-5-nitro-3-(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-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc([N+](=O)[O-])cnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is REJCWPPKVCVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O6S/c1-13-6-8-15(9-7-13)31(27,28)23-12-17(21-29-19(2,3)20(4,5)30-21)16-10-14(24(25)26)11-22-18(16)23/h6-12H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 443.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).