[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C18H18BrClN2O5S — CID 5038567

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-22(2)28(25,26)16-10-14(7-8-15(16)20)21-17(23)11-27-18(24)9-12-3-5-13(19)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23)
InChIKeyMGESAPMULXVMRL-UHFFFAOYSA-N
MW489.78 g/mol
LogP3.08
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 5038567) has the molecular formula C18H18BrClN2O5S and a molecular weight of 489.78 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID5038567
Molecular FormulaC18H18BrClN2O5S
Molecular Weight489.78 g/mol
Exact Mass487.98
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-22(2)28(25,26)16-10-14(7-8-15(16)20)21-17(23)11-27-18(24)9-12-3-5-13(19)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23)
InChIKeyMGESAPMULXVMRL-UHFFFAOYSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 5038567) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is MGESAPMULXVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O5S/c1-22(2)28(25,26)16-10-14(7-8-15(16)20)21-17(23)11-27-18(24)9-12-3-5-13(19)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 489.78 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 5038567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).