[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid

C46H72B4N4O12S4 — CID 159629531

IUPAC[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid
SMILESCB(O)CN(C(C)(C)C)S(=O)(=O)Cc1ccccc1.CB(O)CN(C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.CB(O)CN(C)S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1ccc(S(=O)(=O)CCB(C)O)cc1
InChIInChI=1S/2C13H22BNO3S.C10H16BNO3S.C10H12BNO3S/c1-11-6-8-12(9-7-11)19(17,18)15(10-14(5)16)13(2,3)4;1-13(2,3)15(11-14(4)16)19(17,18)10-12-8-6-5-7-9-12;1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13;1-11(13)7-8-16(14,15)10-5-3-9(12-2)4-6-10/h6-9,16H,10H2,1-5H3;5-9,16H,10-11H2,1-4H3;4-7,13H,8H2,1-3H3;3-6,13H,7-8H2,1H3
InChIKeyMOYCLXZYLIUPJY-UHFFFAOYSA-N
MW1044.61 g/mol
LogP6.10
Rot. Bonds17

About [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid

[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid (PubChem CID 159629531) has the molecular formula C46H72B4N4O12S4 and a molecular weight of 1044.61 g/mol. Its IUPAC name is [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid.

Molecular Properties

Compound Name[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid
PubChem CID159629531
Molecular FormulaC46H72B4N4O12S4
Molecular Weight1044.61 g/mol
Exact Mass1044.44
IUPAC Name[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid
SMILESCB(O)CN(C(C)(C)C)S(=O)(=O)Cc1ccccc1.CB(O)CN(C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.CB(O)CN(C)S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1ccc(S(=O)(=O)CCB(C)O)cc1
InChIInChI=1S/2C13H22BNO3S.C10H16BNO3S.C10H12BNO3S/c1-11-6-8-12(9-7-11)19(17,18)15(10-14(5)16)13(2,3)4;1-13(2,3)15(11-14(4)16)19(17,18)10-12-8-6-5-7-9-12;1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13;1-11(13)7-8-16(14,15)10-5-3-9(12-2)4-6-10/h6-9,16H,10H2,1-5H3;5-9,16H,10-11H2,1-4H3;4-7,13H,8H2,1-3H3;3-6,13H,7-8H2,1H3
InChIKeyMOYCLXZYLIUPJY-UHFFFAOYSA-N
XLogP6.10
TPSA231.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.61
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-isocyanophenyl)sulfonylethylboronic acid
CID 161097750
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]-5-phenylpentanamide
CID 110415332
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-phenylmethanesulfonamide
CID 79652332
N-benzyl-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
CID 78782531
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
3-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]propanamide
CID 17310164
(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
CID 57058311
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-phenylbenzenesulfonamide;hydrochloride
CID 119991804
1-[3-(benzenesulfonyl)-3-[2-(4-methylphenyl)sulfonylethyl]pent-4-enyl]sulfonyl-4-methylbenzene
CID 11398689
N-(2-benzylprop-2-enyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 154709075

Frequently Asked Questions

What is the IUPAC name of [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid?
The IUPAC name of [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid (CID 159629531) is [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid.
What is the SMILES notation for [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid?
The canonical SMILES for [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid is CB(O)CN(C(C)(C)C)S(=O)(=O)Cc1ccccc1.CB(O)CN(C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.CB(O)CN(C)S(=O)(=O)c1ccc(C)cc1.[C-]#[N+]c1ccc(S(=O)(=O)CCB(C)O)cc1.
What is the InChIKey of [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid?
The InChIKey is MOYCLXZYLIUPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22BNO3S.C10H16BNO3S.C10H12BNO3S/c1-11-6-8-12(9-7-11)19(17,18)15(10-14(5)16)13(2,3)4;1-13(2,3)15(11-14(4)16)19(17,18)10-12-8-6-5-7-9-12;1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13;1-11(13)7-8-16(14,15)10-5-3-9(12-2)4-6-10/h6-9,16H,10H2,1-5H3;5-9,16H,10-11H2,1-4H3;4-7,13H,8H2,1-3H3;3-6,13H,7-8H2,1H3.
What are the key properties of [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid?
[benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid has a molecular weight of 1044.61 g/mol, XLogP of 6.10, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [benzylsulfonyl(tert-butyl)amino]methyl-methylborinic acid;[tert-butyl-(4-methylphenyl)sulfonylamino]methyl-methylborinic acid;2-(4-isocyanophenyl)sulfonylethyl-methylborinic acid;methyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]borinic acid is sourced from PubChem (CID 159629531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).