[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate

C18H17BrN2O7S — CID 30515965

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O7S/c1-2-27-18(24)20-16(22)11-28-17(23)12-3-7-14(8-4-12)21-29(25,26)15-9-5-13(19)6-10-15/h3-10,21H,2,11H2,1H3,(H,20,22,24)
InChIKeyQITRWERNDOYWAJ-UHFFFAOYSA-N
MW485.31 g/mol
LogP2.68
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 30515965) has the molecular formula C18H17BrN2O7S and a molecular weight of 485.31 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID30515965
Molecular FormulaC18H17BrN2O7S
Molecular Weight485.31 g/mol
Exact Mass483.99
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O7S/c1-2-27-18(24)20-16(22)11-28-17(23)12-3-7-14(8-4-12)21-29(25,26)15-9-5-13(19)6-10-15/h3-10,21H,2,11H2,1H3,(H,20,22,24)
InChIKeyQITRWERNDOYWAJ-UHFFFAOYSA-N
XLogP2.68
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 42978921
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741002
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511945
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
CID 2516974

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (CID 30515965) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is QITRWERNDOYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O7S/c1-2-27-18(24)20-16(22)11-28-17(23)12-3-7-14(8-4-12)21-29(25,26)15-9-5-13(19)6-10-15/h3-10,21H,2,11H2,1H3,(H,20,22,24).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 485.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 30515965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).