4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide

C17H26BNO4S — CID 102486955

IUPAC4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
SMILESC/C(=C\CNS(=O)(=O)c1ccc(C)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4S/c1-13-7-9-15(10-8-13)24(20,21)19-12-11-14(2)18-22-16(3,4)17(5,6)23-18/h7-11,19H,12H2,1-6H3/b14-11+
InChIKeyVPXAUJXACRGWCS-SDNWHVSQSA-N
MW351.28 g/mol
LogP2.85
Rot. Bonds5

About 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide

4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide (PubChem CID 102486955) has the molecular formula C17H26BNO4S and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
PubChem CID102486955
Molecular FormulaC17H26BNO4S
Molecular Weight351.28 g/mol
Exact Mass351.17
IUPAC Name4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
SMILESC/C(=C\CNS(=O)(=O)c1ccc(C)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4S/c1-13-7-9-15(10-8-13)24(20,21)19-12-11-14(2)18-22-16(3,4)17(5,6)23-18/h7-11,19H,12H2,1-6H3/b14-11+
InChIKeyVPXAUJXACRGWCS-SDNWHVSQSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
4-methyl-N-(4-methylhexa-2,3-dienyl)benzenesulfonamide
CID 11277092
N-[(2E,6E)-2,6-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 101397381
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110119
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
CID 134123429
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide (CID 102486955) is 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide is C/C(=C\CNS(=O)(=O)c1ccc(C)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide?
The InChIKey is VPXAUJXACRGWCS-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H26BNO4S/c1-13-7-9-15(10-8-13)24(20,21)19-12-11-14(2)18-22-16(3,4)17(5,6)23-18/h7-11,19H,12H2,1-6H3/b14-11+.
What are the key properties of 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide?
4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide has a molecular weight of 351.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide is sourced from PubChem (CID 102486955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).