N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid

C17H23BN2O3S — CID 21347810

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid
SMILESCB(O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H23BN2O3S/c1-17(2,3)20-24(22,23)16-8-6-5-7-15(16)13-9-11-14(12-10-13)19-18(4)21/h5-12,19-21H,1-4H3
InChIKeyPPWKGFYZVAQVDB-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.95
Rot. Bonds5

About N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid (PubChem CID 21347810) has the molecular formula C17H23BN2O3S and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid
PubChem CID21347810
Molecular FormulaC17H23BN2O3S
Molecular Weight346.26 g/mol
Exact Mass346.15
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid
SMILESCB(O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H23BN2O3S/c1-17(2,3)20-24(22,23)16-8-6-5-7-15(16)13-9-11-14(12-10-13)19-18(4)21/h5-12,19-21H,1-4H3
InChIKeyPPWKGFYZVAQVDB-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid (CID 21347810) is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid is CB(O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid?
The InChIKey is PPWKGFYZVAQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3S/c1-17(2,3)20-24(22,23)16-8-6-5-7-15(16)13-9-11-14(12-10-13)19-18(4)21/h5-12,19-21H,1-4H3.
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid?
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid has a molecular weight of 346.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid is sourced from PubChem (CID 21347810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).