[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid

C12H20BNO4S — CID 144646962

IUPAC[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid
SMILESCOB(O)c1cccc(S(=O)(=O)N(C)C(C)(C)C)c1
InChIInChI=1S/C12H20BNO4S/c1-12(2,3)14(4)19(16,17)11-8-6-7-10(9-11)13(15)18-5/h6-9,15H,1-5H3
InChIKeyBSHJXFAWSYXMSG-UHFFFAOYSA-N
MW285.17 g/mol
LogP0.44
Rot. Bonds4

About [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid

[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid (PubChem CID 144646962) has the molecular formula C12H20BNO4S and a molecular weight of 285.17 g/mol. Its IUPAC name is [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid.

Molecular Properties

Compound Name[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid
PubChem CID144646962
Molecular FormulaC12H20BNO4S
Molecular Weight285.17 g/mol
Exact Mass285.12
IUPAC Name[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid
SMILESCOB(O)c1cccc(S(=O)(=O)N(C)C(C)(C)C)c1
InChIInChI=1S/C12H20BNO4S/c1-12(2,3)14(4)19(16,17)11-8-6-7-10(9-11)13(15)18-5/h6-9,15H,1-5H3
InChIKeyBSHJXFAWSYXMSG-UHFFFAOYSA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
CID 144646881
methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137487656
3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
CID 115902668
methyl (2R)-2-[(3-fluorophenyl)sulfonyl-methylamino]-2-pyridin-2-ylpropanoate
CID 97257920
3-hydroxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 81258864
2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid
CID 62818706
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
N,N-dimethylazulene-5-sulfonamide
CID 67469153
1-N,3-N-dimethyl-1-N,3-N-dinitrosobenzene-1,3-disulfonamide
CID 89277792
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid?
The IUPAC name of [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid (CID 144646962) is [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid.
What is the SMILES notation for [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid?
The canonical SMILES for [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid is COB(O)c1cccc(S(=O)(=O)N(C)C(C)(C)C)c1.
What is the InChIKey of [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid?
The InChIKey is BSHJXFAWSYXMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO4S/c1-12(2,3)14(4)19(16,17)11-8-6-7-10(9-11)13(15)18-5/h6-9,15H,1-5H3.
What are the key properties of [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid?
[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid has a molecular weight of 285.17 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid is sourced from PubChem (CID 144646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).