ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate

C11H13BrN2O6S — CID 35507607

IUPACethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)OC)c(Br)c1
InChIInChI=1S/C11H13BrN2O6S/c1-3-20-10(15)7-4-5-9(8(12)6-7)21(17,18)14-13-11(16)19-2/h4-6,14H,3H2,1-2H3,(H,13,16)
InChIKeyOIIDZESACDLQKP-UHFFFAOYSA-N
MW381.20 g/mol
LogP1.18
Rot. Bonds5

About ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate

ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate (PubChem CID 35507607) has the molecular formula C11H13BrN2O6S and a molecular weight of 381.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
PubChem CID35507607
Molecular FormulaC11H13BrN2O6S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Nameethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)OC)c(Br)c1
InChIInChI=1S/C11H13BrN2O6S/c1-3-20-10(15)7-4-5-9(8(12)6-7)21(17,18)14-13-11(16)19-2/h4-6,14H,3H2,1-2H3,(H,13,16)
InChIKeyOIIDZESACDLQKP-UHFFFAOYSA-N
XLogP1.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
CID 55573067
ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
CID 119987029
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
CID 35536346
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
CID 166329792
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate
CID 55573442

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate (CID 35507607) is ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)OC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate?
The InChIKey is OIIDZESACDLQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O6S/c1-3-20-10(15)7-4-5-9(8(12)6-7)21(17,18)14-13-11(16)19-2/h4-6,14H,3H2,1-2H3,(H,13,16).
What are the key properties of ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate?
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate has a molecular weight of 381.20 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate is sourced from PubChem (CID 35507607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).