2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide

C21H25BrN2O2S2 — CID 46562958

IUPAC2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C21H25BrN2O2S2/c1-27-15-12-19(24-20(25)17-10-5-6-11-18(17)22)21(26)23-13-7-14-28-16-8-3-2-4-9-16/h2-6,8-11,19H,7,12-15H2,1H3,(H,23,26)(H,24,25)
InChIKeySTSUXFTXOVPFPD-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.60
Rot. Bonds11

About 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide

2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide (PubChem CID 46562958) has the molecular formula C21H25BrN2O2S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
PubChem CID46562958
Molecular FormulaC21H25BrN2O2S2
Molecular Weight481.48 g/mol
Exact Mass480.05
IUPAC Name2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C21H25BrN2O2S2/c1-27-15-12-19(24-20(25)17-10-5-6-11-18(17)22)21(26)23-13-7-14-28-16-8-3-2-4-9-16/h2-6,8-11,19H,7,12-15H2,1H3,(H,23,26)(H,24,25)
InChIKeySTSUXFTXOVPFPD-UHFFFAOYSA-N
XLogP4.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
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-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
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-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 112762264
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952424
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
CID 51967028
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide (CID 46562958) is 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCCCSc1ccccc1.
What is the InChIKey of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The InChIKey is STSUXFTXOVPFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S2/c1-27-15-12-19(24-20(25)17-10-5-6-11-18(17)22)21(26)23-13-7-14-28-16-8-3-2-4-9-16/h2-6,8-11,19H,7,12-15H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide is sourced from PubChem (CID 46562958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).