[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid

C16H19BN2O4S — CID 67451502

IUPAC[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid
SMILESCc1cc(C)c(S(=O)(=O)N/N=C\c2cccc(B(O)O)c2)c(C)c1
InChIInChI=1S/C16H19BN2O4S/c1-11-7-12(2)16(13(3)8-11)24(22,23)19-18-10-14-5-4-6-15(9-14)17(20)21/h4-10,19-21H,1-3H3/b18-10-
InChIKeyCNCIYFHRILXDLV-ZDLGFXPLSA-N
MW346.22 g/mol
LogP0.60
Rot. Bonds5

About [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid

[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 67451502) has the molecular formula C16H19BN2O4S and a molecular weight of 346.22 g/mol. Its IUPAC name is [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid
PubChem CID67451502
Molecular FormulaC16H19BN2O4S
Molecular Weight346.22 g/mol
Exact Mass346.12
IUPAC Name[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid
SMILESCc1cc(C)c(S(=O)(=O)N/N=C\c2cccc(B(O)O)c2)c(C)c1
InChIInChI=1S/C16H19BN2O4S/c1-11-7-12(2)16(13(3)8-11)24(22,23)19-18-10-14-5-4-6-15(9-14)17(20)21/h4-10,19-21H,1-3H3/b18-10-
InChIKeyCNCIYFHRILXDLV-ZDLGFXPLSA-N
XLogP0.60
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-tert-butylphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 110516894
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018
2,4,6-trimethyl-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 110516904
2,5-dimethyl-N-[(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 2432038
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
5-tert-butyl-2-methyl-N-[(E)-(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515892
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517919
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873473
N-[(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2692691
N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873469
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873475
N-[(E)-(3-ethoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517904

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid (CID 67451502) is [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid is Cc1cc(C)c(S(=O)(=O)N/N=C\c2cccc(B(O)O)c2)c(C)c1.
What is the InChIKey of [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is CNCIYFHRILXDLV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H19BN2O4S/c1-11-7-12(2)16(13(3)8-11)24(22,23)19-18-10-14-5-4-6-15(9-14)17(20)21/h4-10,19-21H,1-3H3/b18-10-.
What are the key properties of [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid?
[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 346.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 67451502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).