dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate

C17H15BrN2O7S — CID 26951548

IUPACdimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H15BrN2O7S/c1-26-16(22)11-5-8-13(17(23)27-2)14(9-11)28(24,25)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,1-2H3,(H,19,21)
InChIKeyXATQFOYESIJGKG-UHFFFAOYSA-N
MW471.29 g/mol
LogP1.65
Rot. Bonds6

About dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 26951548) has the molecular formula C17H15BrN2O7S and a molecular weight of 471.29 g/mol. Its IUPAC name is dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID26951548
Molecular FormulaC17H15BrN2O7S
Molecular Weight471.29 g/mol
Exact Mass469.98
IUPAC Namedimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H15BrN2O7S/c1-26-16(22)11-5-8-13(17(23)27-2)14(9-11)28(24,25)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,1-2H3,(H,19,21)
InChIKeyXATQFOYESIJGKG-UHFFFAOYSA-N
XLogP1.65
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4-methoxybenzoyl)amino]sulfamoyl]benzoate
CID 8615357
4-bromo-N'-(2,5-dimethylphenyl)sulfonylbenzohydrazide
CID 26951527
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
CID 26951559
N'-(5-bromo-2-methoxyphenyl)sulfonylbenzohydrazide
CID 26966791
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
N'-(2-bromophenyl)sulfonyl-4-methoxybenzohydrazide
CID 8615398
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate (CID 26951548) is dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is XATQFOYESIJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O7S/c1-26-16(22)11-5-8-13(17(23)27-2)14(9-11)28(24,25)20-19-15(21)10-3-6-12(18)7-4-10/h3-9,20H,1-2H3,(H,19,21).
What are the key properties of dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 471.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 26951548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).