N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide

C20H22BrN3O3S — CID 55861268

IUPACN-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C20H22BrN3O3S/c1-28-12-11-17(24-19(26)15-9-5-6-10-16(15)21)20(27)22-13-18(25)23-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyKAOXAKGQVRUVAU-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.06
Rot. Bonds9

About N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide

N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide (PubChem CID 55861268) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
PubChem CID55861268
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC NameN-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C20H22BrN3O3S/c1-28-12-11-17(24-19(26)15-9-5-6-10-16(15)21)20(27)22-13-18(25)23-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyKAOXAKGQVRUVAU-UHFFFAOYSA-N
XLogP3.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[1-(2,4-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112760740
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55474370

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The IUPAC name of N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide (CID 55861268) is N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(=O)Nc1ccccc1.
What is the InChIKey of N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The InChIKey is KAOXAKGQVRUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-28-12-11-17(24-19(26)15-9-5-6-10-16(15)21)20(27)22-13-18(25)23-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide has a molecular weight of 464.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 55861268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).