4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid

C16H16BrNO4S — CID 139752402

IUPAC4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCBr)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-2-8-15(9-3-12)23(21,22)18(11-10-17)14-6-4-13(5-7-14)16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWTWFNULUICBGMY-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.28
Rot. Bonds6

About 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid

4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 139752402) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID139752402
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCBr)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-2-8-15(9-3-12)23(21,22)18(11-10-17)14-6-4-13(5-7-14)16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyWTWFNULUICBGMY-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid (CID 139752402) is 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)N(CCBr)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is WTWFNULUICBGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-12-2-8-15(9-3-12)23(21,22)18(11-10-17)14-6-4-13(5-7-14)16(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid?
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 139752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).