[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C22H32BNO5S — CID 66915469

IUPAC[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCN(CCCc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32BNO5S/c1-21(2,25)22(3,4)29-23(26)19-15-13-18(14-16-19)10-9-17-24(5)30(27,28)20-11-7-6-8-12-20/h6-8,11-16,25-26H,9-10,17H2,1-5H3
InChIKeyWTHIUXRAUKDMLS-UHFFFAOYSA-N
MW433.38 g/mol
LogP2.19
Rot. Bonds10

About [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 66915469) has the molecular formula C22H32BNO5S and a molecular weight of 433.38 g/mol. Its IUPAC name is [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID66915469
Molecular FormulaC22H32BNO5S
Molecular Weight433.38 g/mol
Exact Mass433.21
IUPAC Name[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCN(CCCc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H32BNO5S/c1-21(2,25)22(3,4)29-23(26)19-15-13-18(14-16-19)10-9-17-24(5)30(27,28)20-11-7-6-8-12-20/h6-8,11-16,25-26H,9-10,17H2,1-5H3
InChIKeyWTHIUXRAUKDMLS-UHFFFAOYSA-N
XLogP2.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid
CID 75492909
3-amino-N-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 43587419
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 123917247
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
CID 132619643
methyl 3-[methyl(3-phenylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 47064918
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
2-chloro-N-methyl-N-(3-phenylpropyl)pyridine-4-sulfonamide
CID 61053398
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78925058

Frequently Asked Questions

What is the IUPAC name of [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 66915469) is [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CN(CCCc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WTHIUXRAUKDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO5S/c1-21(2,25)22(3,4)29-23(26)19-15-13-18(14-16-19)10-9-17-24(5)30(27,28)20-11-7-6-8-12-20/h6-8,11-16,25-26H,9-10,17H2,1-5H3.
What are the key properties of [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 433.38 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[benzenesulfonyl(methyl)amino]propyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 66915469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).