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

C22H26BrN3O3S — CID 55416222

IUPAC2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-24-20(27)16-10-8-15(9-11-16)14-26(2)22(29)19(12-13-30-3)25-21(28)17-6-4-5-7-18(17)23/h4-11,19H,12-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySZJBIBHXBPBLMT-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.32
Rot. Bonds9

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

2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55416222) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55416222
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-24-20(27)16-10-8-15(9-11-16)14-26(2)22(29)19(12-13-30-3)25-21(28)17-6-4-5-7-18(17)23/h4-11,19H,12-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySZJBIBHXBPBLMT-UHFFFAOYSA-N
XLogP3.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
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
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CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46637868
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
CID 8965792
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
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55416222) is 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CNC(=O)c1ccc(CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SZJBIBHXBPBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-24-20(27)16-10-8-15(9-11-16)14-26(2)22(29)19(12-13-30-3)25-21(28)17-6-4-5-7-18(17)23/h4-11,19H,12-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 492.44 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55416222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).