5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid

C17H18BrNO4S — CID 24762558

IUPAC5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H18BrNO4S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)19-15-9-6-12(18)10-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeyYHTOCPGTKWILTB-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.25
Rot. Bonds4

About 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid

5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid (PubChem CID 24762558) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
PubChem CID24762558
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H18BrNO4S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)19-15-9-6-12(18)10-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeyYHTOCPGTKWILTB-UHFFFAOYSA-N
XLogP4.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-tert-butylbenzenesulfonamide
CID 22774646
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
5-bromo-2-(dimethylsulfamoylamino)benzoic acid
CID 55031300
5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 75454534
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
5-bromo-2-(ethylsulfamoylamino)benzoic acid
CID 114805892
5-bromo-2-(naphthalen-1-ylsulfonylamino)benzoic acid
CID 68865312
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid (CID 24762558) is 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid?
The InChIKey is YHTOCPGTKWILTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)19-15-9-6-12(18)10-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid?
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid has a molecular weight of 412.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 24762558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).