[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

C17H15BrClNO5S — CID 41423703

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(Br)c1
InChIInChI=1S/C17H15BrClNO5S/c1-10-3-6-14(12(18)7-10)20-16(21)9-25-17(22)11-4-5-13(19)15(8-11)26(2,23)24/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMIWXZWXQDIASII-UHFFFAOYSA-N
MW460.73 g/mol
LogP3.61
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 41423703) has the molecular formula C17H15BrClNO5S and a molecular weight of 460.73 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID41423703
Molecular FormulaC17H15BrClNO5S
Molecular Weight460.73 g/mol
Exact Mass458.95
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(Br)c1
InChIInChI=1S/C17H15BrClNO5S/c1-10-3-6-14(12(18)7-10)20-16(21)9-25-17(22)11-4-5-13(19)15(8-11)26(2,23)24/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMIWXZWXQDIASII-UHFFFAOYSA-N
XLogP3.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2378522
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55378858
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (CID 41423703) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is MIWXZWXQDIASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5S/c1-10-3-6-14(12(18)7-10)20-16(21)9-25-17(22)11-4-5-13(19)15(8-11)26(2,23)24/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 460.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 41423703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).