2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H20BrClN2O2S — CID 43001938

IUPAC2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H20BrClN2O2S/c1-26-11-10-17(23-18(24)14-7-3-4-8-15(14)20)19(25)22-12-13-6-2-5-9-16(13)21/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVITGEMGXDSRSIU-UHFFFAOYSA-N
MW455.81 g/mol
LogP4.27
Rot. Bonds8

About 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43001938) has the molecular formula C19H20BrClN2O2S and a molecular weight of 455.81 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43001938
Molecular FormulaC19H20BrClN2O2S
Molecular Weight455.81 g/mol
Exact Mass454.01
IUPAC Name2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H20BrClN2O2S/c1-26-11-10-17(23-18(24)14-7-3-4-8-15(14)20)19(25)22-12-13-6-2-5-9-16(13)21/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVITGEMGXDSRSIU-UHFFFAOYSA-N
XLogP4.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.81
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
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2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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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
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2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43001938) is 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VITGEMGXDSRSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O2S/c1-26-11-10-17(23-18(24)14-7-3-4-8-15(14)20)19(25)22-12-13-6-2-5-9-16(13)21/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 455.81 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43001938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).