5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide

C19H24BNO5S — CID 142794534

IUPAC5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C19H24BNO5S/c1-18(2)19(3,4)26-20(25-18)14-8-6-7-13(11-14)16-10-9-15(24-5)12-17(16)27(21,22)23/h6-12H,1-5H3,(H2,21,22,23)
InChIKeyKUWSQOOQCDXDDB-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.31
Rot. Bonds4

About 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide

5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (PubChem CID 142794534) has the molecular formula C19H24BNO5S and a molecular weight of 389.28 g/mol. Its IUPAC name is 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
PubChem CID142794534
Molecular FormulaC19H24BNO5S
Molecular Weight389.28 g/mol
Exact Mass389.15
IUPAC Name5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C19H24BNO5S/c1-18(2)19(3,4)26-20(25-18)14-8-6-7-13(11-14)16-10-9-15(24-5)12-17(16)27(21,22)23/h6-12H,1-5H3,(H2,21,22,23)
InChIKeyKUWSQOOQCDXDDB-UHFFFAOYSA-N
XLogP2.31
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 144792014
2-(3-methoxyphenyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 52988020
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
CID 140845280
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (CID 142794534) is 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is COc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is KUWSQOOQCDXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO5S/c1-18(2)19(3,4)26-20(25-18)14-8-6-7-13(11-14)16-10-9-15(24-5)12-17(16)27(21,22)23/h6-12H,1-5H3,(H2,21,22,23).
What are the key properties of 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 389.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142794534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).