5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid

C20H16BrNO4S — CID 171346142

IUPAC5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C20H16BrNO4S/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)27(25,26)22-19-11-8-16(21)12-18(19)20(23)24/h2-12,22H,1H3,(H,23,24)
InChIKeyAWJUSRVNMHHUIT-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.92
Rot. Bonds5

About 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid

5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 171346142) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid
PubChem CID171346142
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Name5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C20H16BrNO4S/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)27(25,26)22-19-11-8-16(21)12-18(19)20(23)24/h2-12,22H,1H3,(H,23,24)
InChIKeyAWJUSRVNMHHUIT-UHFFFAOYSA-N
XLogP4.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid (CID 171346142) is 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid is Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is AWJUSRVNMHHUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c1-13-2-4-14(5-3-13)15-6-9-17(10-7-15)27(25,26)22-19-11-8-16(21)12-18(19)20(23)24/h2-12,22H,1H3,(H,23,24).
What are the key properties of 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid?
5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 446.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 171346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).