N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

C18H20BrN3O2S — CID 2449125

IUPACN-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O2S/c1-22(11-17(23)20-14-7-5-6-13(19)10-14)12-18(24)21-15-8-3-4-9-16(15)25-2/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLMGOXKZSDSQEGF-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.68
Rot. Bonds7

About N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (PubChem CID 2449125) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
PubChem CID2449125
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC NameN-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O2S/c1-22(11-17(23)20-14-7-5-6-13(19)10-14)12-18(24)21-15-8-3-4-9-16(15)25-2/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLMGOXKZSDSQEGF-UHFFFAOYSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[Cyclohexyl(methyl)amino]-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 4965445
N-(3-bromophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 2699473
2-(4-acetylpiperazin-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 3966874
2-(2-methylpiperidin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 4818601
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
2-(2-methylpiperidin-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 15945230
N-(2-methylsulfanylphenyl)-2-piperidin-1-ylacetamide
CID 2621639
N~2~-[(dimethylamino)sulfonyl]-N~1~-[2-(methylthio)phenyl]-N~2~-phenylglycinamide
CID 1255479
N~2~-(3-bromophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 1295158
N~2~-(2-bromophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(methylthio)phenyl]glycinamide
CID 2209148
N-(3-bromophenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
CID 2698558
2-[(4-bromophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698728

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (CID 2449125) is N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The InChIKey is LMGOXKZSDSQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c1-22(11-17(23)20-14-7-5-6-13(19)10-14)12-18(24)21-15-8-3-4-9-16(15)25-2/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide has a molecular weight of 422.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 2449125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).