[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid

C14H16BNO4S — CID 90349193

IUPAC[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)cc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H16BNO4S/c1-10-7-12(9-13(8-10)15(17)18)11-3-5-14(6-4-11)16-21(2,19)20/h3-9,16-18H,1-2H3
InChIKeyISLYEKOVPFKOJR-UHFFFAOYSA-N
MW305.16 g/mol
LogP0.71
Rot. Bonds4

About [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid

[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid (PubChem CID 90349193) has the molecular formula C14H16BNO4S and a molecular weight of 305.16 g/mol. Its IUPAC name is [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid
PubChem CID90349193
Molecular FormulaC14H16BNO4S
Molecular Weight305.16 g/mol
Exact Mass305.09
IUPAC Name[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)cc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H16BNO4S/c1-10-7-12(9-13(8-10)15(17)18)11-3-5-14(6-4-11)16-21(2,19)20/h3-9,16-18H,1-2H3
InChIKeyISLYEKOVPFKOJR-UHFFFAOYSA-N
XLogP0.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
[2-fluoro-4-(methanesulfonamido)phenyl]boronic acid
CID 163339184
N-[4-(2-methylphenyl)phenyl]methanesulfonamide
CID 59877138
N-[4-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]methanesulfonamide
CID 71038038
N-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]methanesulfonamide
CID 39814969
[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371654
CID 90390717
CID 90390717
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-[4-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]methanesulfonamide
CID 90124221
N-[4-[3-[(1S)-1-aminoethyl]phenyl]phenyl]methanesulfonamide
CID 59506232
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
N-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 11232768

Frequently Asked Questions

What is the IUPAC name of [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid?
The IUPAC name of [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid (CID 90349193) is [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid.
What is the SMILES notation for [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid?
The canonical SMILES for [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid is Cc1cc(B(O)O)cc(-c2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid?
The InChIKey is ISLYEKOVPFKOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4S/c1-10-7-12(9-13(8-10)15(17)18)11-3-5-14(6-4-11)16-21(2,19)20/h3-9,16-18H,1-2H3.
What are the key properties of [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid?
[3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid has a molecular weight of 305.16 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(methanesulfonamido)phenyl]-5-methylphenyl]boronic acid is sourced from PubChem (CID 90349193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).