2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

C17H16Br2N2O6S — CID 4248523

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2cc(Br)c(O)c(Br)c2)C(=O)O)cc1
InChIInChI=1S/C17H16Br2N2O6S/c1-9(22)20-11-2-4-12(5-3-11)28(26,27)21-15(17(24)25)8-10-6-13(18)16(23)14(19)7-10/h2-7,15,21,23H,8H2,1H3,(H,20,22)(H,24,25)
InChIKeyYUSSFDQLCBQVFD-UHFFFAOYSA-N
MW536.20 g/mol
LogP2.85
Rot. Bonds7

About 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (PubChem CID 4248523) has the molecular formula C17H16Br2N2O6S and a molecular weight of 536.20 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
PubChem CID4248523
Molecular FormulaC17H16Br2N2O6S
Molecular Weight536.20 g/mol
Exact Mass533.91
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2cc(Br)c(O)c(Br)c2)C(=O)O)cc1
InChIInChI=1S/C17H16Br2N2O6S/c1-9(22)20-11-2-4-12(5-3-11)28(26,27)21-15(17(24)25)8-10-6-13(18)16(23)14(19)7-10/h2-7,15,21,23H,8H2,1H3,(H,20,22)(H,24,25)
InChIKeyYUSSFDQLCBQVFD-UHFFFAOYSA-N
XLogP2.85
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.20
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (CID 4248523) is 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2cc(Br)c(O)c(Br)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The InChIKey is YUSSFDQLCBQVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O6S/c1-9(22)20-11-2-4-12(5-3-11)28(26,27)21-15(17(24)25)8-10-6-13(18)16(23)14(19)7-10/h2-7,15,21,23H,8H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid has a molecular weight of 536.20 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 4248523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).