[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid

C13H13BClNO4S — CID 169370367

IUPAC[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(B(O)O)ccc2Cl)cc1
InChIInChI=1S/C13H13BClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-8-10(14(17)18)4-7-12(13)15/h2-8,16-18H,1H3
InChIKeySAFWMDUGZRKFSD-UHFFFAOYSA-N
MW325.58 g/mol
LogP1.13
Rot. Bonds4

About [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid

[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid (PubChem CID 169370367) has the molecular formula C13H13BClNO4S and a molecular weight of 325.58 g/mol. Its IUPAC name is [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
PubChem CID169370367
Molecular FormulaC13H13BClNO4S
Molecular Weight325.58 g/mol
Exact Mass325.03
IUPAC Name[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(B(O)O)ccc2Cl)cc1
InChIInChI=1S/C13H13BClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-8-10(14(17)18)4-7-12(13)15/h2-8,16-18H,1H3
InChIKeySAFWMDUGZRKFSD-UHFFFAOYSA-N
XLogP1.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 51.13
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

N-[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 169373284
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630
4-chloro-N,N-diethyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 169370448
5-[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]furan-2-carboxylic acid
CID 91688117
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371654
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
6-amino-N-(2-chloro-5-methylphenyl)pyridine-3-sulfonamide
CID 107624515
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The IUPAC name of [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid (CID 169370367) is [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid is Cc1ccc(S(=O)(=O)Nc2cc(B(O)O)ccc2Cl)cc1.
What is the InChIKey of [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The InChIKey is SAFWMDUGZRKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-13-8-10(14(17)18)4-7-12(13)15/h2-8,16-18H,1H3.
What are the key properties of [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid has a molecular weight of 325.58 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 169370367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).