3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate

C20H14BrN2O5S- — CID 6965043

IUPAC3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C20H15BrN2O5S/c21-15-7-9-16(10-8-15)22-19(24)13-3-2-6-18(12-13)29(27,28)23-17-5-1-4-14(11-17)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1
InChIKeyDLOUDWDFSJBGLY-UHFFFAOYSA-M
MW474.31 g/mol
LogP2.87
Rot. Bonds6

About 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate

3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate (PubChem CID 6965043) has the molecular formula C20H14BrN2O5S- and a molecular weight of 474.31 g/mol. Its IUPAC name is 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
PubChem CID6965043
Molecular FormulaC20H14BrN2O5S-
Molecular Weight474.31 g/mol
Exact Mass472.98
IUPAC Name3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C20H15BrN2O5S/c21-15-7-9-16(10-8-15)22-19(24)13-3-2-6-18(12-13)29(27,28)23-17-5-1-4-14(11-17)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1
InChIKeyDLOUDWDFSJBGLY-UHFFFAOYSA-M
XLogP2.87
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289
N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6968790
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513322
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate?
The IUPAC name of 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate (CID 6965043) is 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate is O=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1.
What is the InChIKey of 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate?
The InChIKey is DLOUDWDFSJBGLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15BrN2O5S/c21-15-7-9-16(10-8-15)22-19(24)13-3-2-6-18(12-13)29(27,28)23-17-5-1-4-14(11-17)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1.
What are the key properties of 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate?
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate has a molecular weight of 474.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 6965043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).