N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide

C21H19BrN2OS — CID 86963212

IUPACN-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCc1cc(N(C)C(=O)c2ccc(SCc3cccnc3)cc2)ccc1Br
InChIInChI=1S/C21H19BrN2OS/c1-15-12-18(7-10-20(15)22)24(2)21(25)17-5-8-19(9-6-17)26-14-16-4-3-11-23-13-16/h3-13H,14H2,1-2H3
InChIKeyBEDNDGSTQOSAKV-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.72
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 86963212) has the molecular formula C21H19BrN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID86963212
Molecular FormulaC21H19BrN2OS
Molecular Weight427.37 g/mol
Exact Mass426.04
IUPAC NameN-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCc1cc(N(C)C(=O)c2ccc(SCc3cccnc3)cc2)ccc1Br
InChIInChI=1S/C21H19BrN2OS/c1-15-12-18(7-10-20(15)22)24(2)21(25)17-5-8-19(9-6-17)26-14-16-4-3-11-23-13-16/h3-13H,14H2,1-2H3
InChIKeyBEDNDGSTQOSAKV-UHFFFAOYSA-N
XLogP5.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 110890200
4-bromo-3-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 67386076
N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 78770854
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 112805152
4-(5-methylpyrazol-1-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 46669066
2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 55773051
ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate
CID 142234389
6-bromo-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463472
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 86963212) is N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide is Cc1cc(N(C)C(=O)c2ccc(SCc3cccnc3)cc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is BEDNDGSTQOSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2OS/c1-15-12-18(7-10-20(15)22)24(2)21(25)17-5-8-19(9-6-17)26-14-16-4-3-11-23-13-16/h3-13H,14H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 427.37 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N-methyl-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 86963212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).