[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid

C20H27BN2O5S — CID 145054053

IUPAC[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NC(Cc2ccc(C)cc2C)B(O)O)cc1
InChIInChI=1S/C20H27BN2O5S/c1-14-6-9-18(10-7-14)29(27,28)23(4)13-20(24)22-19(21(25)26)12-17-8-5-15(2)11-16(17)3/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24)
InChIKeyKHUUMNZXGCOPFW-UHFFFAOYSA-N
MW418.32 g/mol
LogP0.97
Rot. Bonds8

About [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid

[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid (PubChem CID 145054053) has the molecular formula C20H27BN2O5S and a molecular weight of 418.32 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid
PubChem CID145054053
Molecular FormulaC20H27BN2O5S
Molecular Weight418.32 g/mol
Exact Mass418.17
IUPAC Name[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NC(Cc2ccc(C)cc2C)B(O)O)cc1
InChIInChI=1S/C20H27BN2O5S/c1-14-6-9-18(10-7-14)29(27,28)23(4)13-20(24)22-19(21(25)26)12-17-8-5-15(2)11-16(17)3/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24)
InChIKeyKHUUMNZXGCOPFW-UHFFFAOYSA-N
XLogP0.97
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
CID 147107094
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865
N-[1-(2,4-dimethylphenyl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 132658877
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 132660114
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165585
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 46820287
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 9122668
methyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-2-ylpropanoate
CID 18539908

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid (CID 145054053) is [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)NC(Cc2ccc(C)cc2C)B(O)O)cc1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid?
The InChIKey is KHUUMNZXGCOPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O5S/c1-14-6-9-18(10-7-14)29(27,28)23(4)13-20(24)22-19(21(25)26)12-17-8-5-15(2)11-16(17)3/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24).
What are the key properties of [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid?
[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid has a molecular weight of 418.32 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 145054053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).