2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide

C24H25BrN2O2S — CID 112762264

IUPAC2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C24H25BrN2O2S/c1-16(18-12-11-17-7-3-4-8-19(17)15-18)26-24(29)22(13-14-30-2)27-23(28)20-9-5-6-10-21(20)25/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyJUNBGQDXTGRNJI-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.33
Rot. Bonds8

About 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide

2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 112762264) has the molecular formula C24H25BrN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
PubChem CID112762264
Molecular FormulaC24H25BrN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.08
IUPAC Name2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C24H25BrN2O2S/c1-16(18-12-11-17-7-3-4-8-19(17)15-18)26-24(29)22(13-14-30-2)27-23(28)20-9-5-6-10-21(20)25/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyJUNBGQDXTGRNJI-UHFFFAOYSA-N
XLogP5.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide
CID 40854688
4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
CID 51120549
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide (CID 112762264) is 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)c1ccc2ccccc2c1.
What is the InChIKey of 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is JUNBGQDXTGRNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O2S/c1-16(18-12-11-17-7-3-4-8-19(17)15-18)26-24(29)22(13-14-30-2)27-23(28)20-9-5-6-10-21(20)25/h3-12,15-16,22H,13-14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide?
2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 485.45 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 112762264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).