[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C16H15BrN2O5S — CID 2607745

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2O5S/c1-18-25(22,23)12-6-4-5-11(9-12)16(21)24-10-15(20)19-14-8-3-2-7-13(14)17/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyOMWWRZLXXKAORI-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.15
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2607745) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2607745
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2O5S/c1-18-25(22,23)12-6-4-5-11(9-12)16(21)24-10-15(20)19-14-8-3-2-7-13(14)17/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyOMWWRZLXXKAORI-UHFFFAOYSA-N
XLogP2.15
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2540998
[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666565

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2607745) is [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is OMWWRZLXXKAORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-18-25(22,23)12-6-4-5-11(9-12)16(21)24-10-15(20)19-14-8-3-2-7-13(14)17/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 427.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2607745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).