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

C22H18BrNO6S — CID 2401848

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C22H18BrNO6S/c1-29-19-10-4-15(5-11-19)21(25)14-30-22(26)16-2-8-18(9-3-16)24-31(27,28)20-12-6-17(23)7-13-20/h2-13,24H,14H2,1H3
InChIKeyLLXMBJVTBPNQMZ-UHFFFAOYSA-N
MW504.36 g/mol
LogP4.30
Rot. Bonds8

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 2401848) has the molecular formula C22H18BrNO6S and a molecular weight of 504.36 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID2401848
Molecular FormulaC22H18BrNO6S
Molecular Weight504.36 g/mol
Exact Mass503.00
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C22H18BrNO6S/c1-29-19-10-4-15(5-11-19)21(25)14-30-22(26)16-2-8-18(9-3-16)24-31(27,28)20-12-6-17(23)7-13-20/h2-13,24H,14H2,1H3
InChIKeyLLXMBJVTBPNQMZ-UHFFFAOYSA-N
XLogP4.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
2-(4-bromophenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 1013312
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 42978921
methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
CID 43886174
(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2368222
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate (CID 2401848) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is LLXMBJVTBPNQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO6S/c1-29-19-10-4-15(5-11-19)21(25)14-30-22(26)16-2-8-18(9-3-16)24-31(27,28)20-12-6-17(23)7-13-20/h2-13,24H,14H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 504.36 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2401848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).