3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide

C18H19BrN2O2S — CID 26619302

IUPAC3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESCSc1ccc(CN(C)C(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-21(12-13-6-8-16(24-2)9-7-13)17(22)11-20-18(23)14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyIERMZVCDLZIGRA-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.56
Rot. Bonds6

About 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 26619302) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID26619302
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESCSc1ccc(CN(C)C(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-21(12-13-6-8-16(24-2)9-7-13)17(22)11-20-18(23)14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyIERMZVCDLZIGRA-UHFFFAOYSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]benzamide
CID 18117344
3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 27788045
3-bromo-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]benzamide
CID 52599948
N-[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78852071
3-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 31145203
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
3-bromo-N-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]benzamide
CID 51161234
3-bromo-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47180891
N-[2-[(3-amino-4-methylpentyl)-methylamino]-2-oxoethyl]-3-bromobenzamide;hydrochloride
CID 119658376
3-(methanesulfonamido)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 24673390
3-bromo-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135783247
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 26619302) is 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide is CSc1ccc(CN(C)C(=O)CNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is IERMZVCDLZIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-21(12-13-6-8-16(24-2)9-7-13)17(22)11-20-18(23)14-4-3-5-15(19)10-14/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 407.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 26619302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).