[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid

C18H19BN2O6S — CID 167880311

IUPAC[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(B(O)O)c(C=O)c1)C2
InChIInChI=1S/C18H19BN2O6S/c1-20(2)28(26,27)16-5-3-13-9-21(10-14(13)8-16)18(23)12-4-6-17(19(24)25)15(7-12)11-22/h3-8,11,24-25H,9-10H2,1-2H3
InChIKeyUPLDXCYEJVXYBS-UHFFFAOYSA-N
MW402.24 g/mol
LogP-0.41
Rot. Bonds5

About [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid

[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid (PubChem CID 167880311) has the molecular formula C18H19BN2O6S and a molecular weight of 402.24 g/mol. Its IUPAC name is [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid
PubChem CID167880311
Molecular FormulaC18H19BN2O6S
Molecular Weight402.24 g/mol
Exact Mass402.11
IUPAC Name[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(B(O)O)c(C=O)c1)C2
InChIInChI=1S/C18H19BN2O6S/c1-20(2)28(26,27)16-5-3-13-9-21(10-14(13)8-16)18(23)12-4-6-17(19(24)25)15(7-12)11-22/h3-8,11,24-25H,9-10H2,1-2H3
InChIKeyUPLDXCYEJVXYBS-UHFFFAOYSA-N
XLogP-0.41
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644403
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
N,N-dimethyl-2-(2-methyl-5-oxo-1H-pyrazole-3-carbonyl)-1,3-dihydroisoindole-5-sulfonamide
CID 155957457
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 122162020
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 71805819
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023

Frequently Asked Questions

What is the IUPAC name of [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid (CID 167880311) is [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid is CN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(B(O)O)c(C=O)c1)C2.
What is the InChIKey of [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid?
The InChIKey is UPLDXCYEJVXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O6S/c1-20(2)28(26,27)16-5-3-13-9-21(10-14(13)8-16)18(23)12-4-6-17(19(24)25)15(7-12)11-22/h3-8,11,24-25H,9-10H2,1-2H3.
What are the key properties of [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid?
[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid has a molecular weight of 402.24 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 167880311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).