[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C22H25BrN2O6S2 — CID 4149268

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C22H25BrN2O6S2/c1-15-3-5-18(33(28,29)25-7-9-30-10-8-25)12-19(15)24-21(26)13-31-22(27)14-32-20-6-4-17(23)11-16(20)2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyYXRXKCBESWSZNU-UHFFFAOYSA-N
MW557.49 g/mol
LogP3.36
Rot. Bonds8

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 4149268) has the molecular formula C22H25BrN2O6S2 and a molecular weight of 557.49 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID4149268
Molecular FormulaC22H25BrN2O6S2
Molecular Weight557.49 g/mol
Exact Mass556.03
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C22H25BrN2O6S2/c1-15-3-5-18(33(28,29)25-7-9-30-10-8-25)12-19(15)24-21(26)13-31-22(27)14-32-20-6-4-17(23)11-16(20)2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyYXRXKCBESWSZNU-UHFFFAOYSA-N
XLogP3.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
2-(4-bromophenyl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16527869
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
2-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4693284
2-(2,5-dimethylphenyl)sulfanyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 4827662
CID 12006230
CID 12006230
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 25551898
3-[(4-bromophenyl)sulfonylamino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 24982405
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16545861
2-(2-fluorophenyl)sulfanyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 24346661
[2-[5-(Diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 24347438

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 4149268) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is YXRXKCBESWSZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6S2/c1-15-3-5-18(33(28,29)25-7-9-30-10-8-25)12-19(15)24-21(26)13-31-22(27)14-32-20-6-4-17(23)11-16(20)2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 557.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).