methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate

C21H17BrN2O5S — CID 26583412

IUPACmethyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-29-21(26)14-5-9-17(10-6-14)23-20(25)15-3-2-4-19(13-15)30(27,28)24-18-11-7-16(22)8-12-18/h2-13,24H,1H3,(H,23,25)
InChIKeyPEXRHVFLBDFCIS-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate

methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate (PubChem CID 26583412) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
PubChem CID26583412
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Namemethyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-29-21(26)14-5-9-17(10-6-14)23-20(25)15-3-2-4-19(13-15)30(27,28)24-18-11-7-16(22)8-12-18/h2-13,24H,1H3,(H,23,25)
InChIKeyPEXRHVFLBDFCIS-UHFFFAOYSA-N
XLogP4.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
methyl 4-[[3-(methylsulfamoyl)benzoyl]amino]benzoate
CID 26583048
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
CID 142738628
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
N-(3-bromophenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26537602
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513322
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836
methyl 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 17175147
methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 109062626

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate (CID 26583412) is methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate?
The InChIKey is PEXRHVFLBDFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-29-21(26)14-5-9-17(10-6-14)23-20(25)15-3-2-4-19(13-15)30(27,28)24-18-11-7-16(22)8-12-18/h2-13,24H,1H3,(H,23,25).
What are the key properties of methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate?
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 489.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 26583412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).