[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate

C28H23BrN2O6S — CID 4969062

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C28H23BrN2O6S/c1-36-22-11-7-10-21(18-22)30-27(32)26(19-8-3-2-4-9-19)37-28(33)24-12-5-6-13-25(24)31-38(34,35)23-16-14-20(29)15-17-23/h2-18,26,31H,1H3,(H,30,32)
InChIKeyKVSQIIKHBLHDCS-UHFFFAOYSA-N
MW595.47 g/mol
LogP5.80
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 4969062) has the molecular formula C28H23BrN2O6S and a molecular weight of 595.47 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID4969062
Molecular FormulaC28H23BrN2O6S
Molecular Weight595.47 g/mol
Exact Mass594.05
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C28H23BrN2O6S/c1-36-22-11-7-10-21(18-22)30-27(32)26(19-8-3-2-4-9-19)37-28(33)24-12-5-6-13-25(24)31-38(34,35)23-16-14-20(29)15-17-23/h2-18,26,31H,1H3,(H,30,32)
InChIKeyKVSQIIKHBLHDCS-UHFFFAOYSA-N
XLogP5.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2402847
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
2-[(4-bromophenyl)sulfonylamino]-N-phenylbenzamide
CID 2332035

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate (CID 4969062) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate is COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is KVSQIIKHBLHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O6S/c1-36-22-11-7-10-21(18-22)30-27(32)26(19-8-3-2-4-9-19)37-28(33)24-12-5-6-13-25(24)31-38(34,35)23-16-14-20(29)15-17-23/h2-18,26,31H,1H3,(H,30,32).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 595.47 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).