1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine

C20H24BN3O4S — CID 178102866

IUPAC1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine
SMILESCc1ccc(S(=O)(=O)n2c(N)nc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-6-9-15(10-7-13)29(25,26)24-17-12-14(8-11-16(17)23-18(24)22)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3,(H2,22,23)
InChIKeyYFYAHERVQWPPGQ-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.46
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine

1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine (PubChem CID 178102866) has the molecular formula C20H24BN3O4S and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine
PubChem CID178102866
Molecular FormulaC20H24BN3O4S
Molecular Weight413.31 g/mol
Exact Mass413.16
IUPAC Name1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine
SMILESCc1ccc(S(=O)(=O)n2c(N)nc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C20H24BN3O4S/c1-13-6-9-15(10-7-13)29(25,26)24-17-12-14(8-11-16(17)23-18(24)22)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3,(H2,22,23)
InChIKeyYFYAHERVQWPPGQ-UHFFFAOYSA-N
XLogP2.46
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 137333076
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-phenylmethanone
CID 71321268
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 162735970
2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 141417897
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine (CID 178102866) is 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine is Cc1ccc(S(=O)(=O)n2c(N)nc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine?
The InChIKey is YFYAHERVQWPPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O4S/c1-13-6-9-15(10-7-13)29(25,26)24-17-12-14(8-11-16(17)23-18(24)22)21-27-19(2,3)20(4,5)28-21/h6-12H,1-5H3,(H2,22,23).
What are the key properties of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine?
1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine has a molecular weight of 413.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 178102866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).