[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C21H25BrN2O3S — CID 2356440

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-4-24(5-2)18-9-7-17(8-10-18)23-20(25)13-27-21(26)14-28-19-11-6-16(22)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyCTXGONJTLPDCDQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.88
Rot. Bonds9

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2356440) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2356440
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-4-24(5-2)18-9-7-17(8-10-18)23-20(25)13-27-21(26)14-28-19-11-6-16(22)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyCTXGONJTLPDCDQ-UHFFFAOYSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2642206
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2353470
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
2-(2-methylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2458170
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2479351
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4149268
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
CID 12006230
CID 12006230
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
2-[(4-bromophenyl)sulfanyl]-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 2996527
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 4849450

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2356440) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is CTXGONJTLPDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-4-24(5-2)18-9-7-17(8-10-18)23-20(25)13-27-21(26)14-28-19-11-6-16(22)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 465.41 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2356440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).