2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C22H27BrN2O3S — CID 46637868

IUPAC2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N(C)CCOc1ccccc1C
InChIInChI=1S/C22H27BrN2O3S/c1-16-8-4-7-11-20(16)28-14-13-25(2)22(27)19(12-15-29-3)24-21(26)17-9-5-6-10-18(17)23/h4-11,19H,12-15H2,1-3H3,(H,24,26)
InChIKeyDQKWMKKETVBGNK-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.15
Rot. Bonds10

About 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 46637868) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID46637868
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N(C)CCOc1ccccc1C
InChIInChI=1S/C22H27BrN2O3S/c1-16-8-4-7-11-20(16)28-14-13-25(2)22(27)19(12-15-29-3)24-21(26)17-9-5-6-10-18(17)23/h4-11,19H,12-15H2,1-3H3,(H,24,26)
InChIKeyDQKWMKKETVBGNK-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560
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-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55416222
2-chloro-N-[(2S)-1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 46688396
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952424
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55496924
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 46637868) is 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)N(C)CCOc1ccccc1C.
What is the InChIKey of 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DQKWMKKETVBGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-16-8-4-7-11-20(16)28-14-13-25(2)22(27)19(12-15-29-3)24-21(26)17-9-5-6-10-18(17)23/h4-11,19H,12-15H2,1-3H3,(H,24,26).
What are the key properties of 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 479.44 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46637868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).