[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane

C11H20BNO3S — CID 144646881

IUPAC[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
SMILESCB(O)c1cccc(S(=O)(=O)N(C)C)c1.CC
InChIInChI=1S/C9H14BNO3S.C2H6/c1-10(12)8-5-4-6-9(7-8)15(13,14)11(2)3;1-2/h4-7,12H,1-3H3;1-2H3
InChIKeyMBXFDSFLXGTPPL-UHFFFAOYSA-N
MW257.16 g/mol
LogP0.78
Rot. Bonds3

About [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane

[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane (PubChem CID 144646881) has the molecular formula C11H20BNO3S and a molecular weight of 257.16 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
PubChem CID144646881
Molecular FormulaC11H20BNO3S
Molecular Weight257.16 g/mol
Exact Mass257.13
IUPAC Name[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
SMILESCB(O)c1cccc(S(=O)(=O)N(C)C)c1.CC
InChIInChI=1S/C9H14BNO3S.C2H6/c1-10(12)8-5-4-6-9(7-8)15(13,14)11(2)3;1-2/h4-7,12H,1-3H3;1-2H3
InChIKeyMBXFDSFLXGTPPL-UHFFFAOYSA-N
XLogP0.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylazulene-5-sulfonamide
CID 67469153
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
CID 71291795
CID 71291795
N,N-dimethyl-3-methylsulfanylbenzenesulfonamide
CID 149258348
N,N-dimethyl-3-nitrosobenzenesulfonamide
CID 146930978
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-ethynyl-N,N-dimethylbenzenesulfonamide
CID 129210848
[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid
CID 144646962
N,N-dimethyl-3-(propan-2-ylsulfonylamino)benzenesulfonamide
CID 63000001
N,N-dimethyl-3-[methyl(methylamino)amino]benzenesulfonamide
CID 58265706
3-(dimethylsulfamoyl)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 8923186

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane (CID 144646881) is [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane is CB(O)c1cccc(S(=O)(=O)N(C)C)c1.CC.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane?
The InChIKey is MBXFDSFLXGTPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO3S.C2H6/c1-10(12)8-5-4-6-9(7-8)15(13,14)11(2)3;1-2/h4-7,12H,1-3H3;1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane?
[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane has a molecular weight of 257.16 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane is sourced from PubChem (CID 144646881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).