[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate

C16H14BrNO4S — CID 55368314

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C16H14BrNO4S/c1-23(21)12-8-6-11(7-9-12)16(20)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOIMQSELIABJPAY-UHFFFAOYSA-N
MW396.26 g/mol
LogP2.98
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate (PubChem CID 55368314) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
PubChem CID55368314
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C16H14BrNO4S/c1-23(21)12-8-6-11(7-9-12)16(20)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOIMQSELIABJPAY-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2399946
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666565
2-(2-amino-2-methylpropoxy)-N-(2-bromophenyl)acetamide
CID 64537800
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate (CID 55368314) is [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
The InChIKey is OIMQSELIABJPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-23(21)12-8-6-11(7-9-12)16(20)22-10-15(19)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate has a molecular weight of 396.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55368314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).