2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid

C22H18BrNO6S — CID 166329792

IUPAC2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C22H18BrNO6S/c1-2-30-22(27)16-9-11-20(18(23)13-16)31(28,29)24-19-10-8-15(12-17(19)21(25)26)14-6-4-3-5-7-14/h3-13,24H,2H2,1H3,(H,25,26)
InChIKeyYXZIEVDCQLWYFW-UHFFFAOYSA-N
MW504.36 g/mol
LogP4.79
Rot. Bonds7

About 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid

2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid (PubChem CID 166329792) has the molecular formula C22H18BrNO6S and a molecular weight of 504.36 g/mol. Its IUPAC name is 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
PubChem CID166329792
Molecular FormulaC22H18BrNO6S
Molecular Weight504.36 g/mol
Exact Mass503.00
IUPAC Name2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C22H18BrNO6S/c1-2-30-22(27)16-9-11-20(18(23)13-16)31(28,29)24-19-10-8-15(12-17(19)21(25)26)14-6-4-3-5-7-14/h3-13,24H,2H2,1H3,(H,25,26)
InChIKeyYXZIEVDCQLWYFW-UHFFFAOYSA-N
XLogP4.79
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
CID 39869856
ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 39844390
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
CID 35536346
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
CID 119987029
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid?
The IUPAC name of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid (CID 166329792) is 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid?
The canonical SMILES for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid?
The InChIKey is YXZIEVDCQLWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO6S/c1-2-30-22(27)16-9-11-20(18(23)13-16)31(28,29)24-19-10-8-15(12-17(19)21(25)26)14-6-4-3-5-7-14/h3-13,24H,2H2,1H3,(H,25,26).
What are the key properties of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid?
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid has a molecular weight of 504.36 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid is sourced from PubChem (CID 166329792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).