2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

C22H21BrN2O2S — CID 55773051

IUPAC2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2ccc(SCc3cccnc3)cc2)c(Br)c1
InChIInChI=1S/C22H21BrN2O2S/c1-15-5-10-21(20(23)12-15)27-16(2)22(26)25-18-6-8-19(9-7-18)28-14-17-4-3-11-24-13-17/h3-13,16H,14H2,1-2H3,(H,25,26)
InChIKeyFBYRXEYGXXRXCD-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.85
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (PubChem CID 55773051) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
PubChem CID55773051
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2ccc(SCc3cccnc3)cc2)c(Br)c1
InChIInChI=1S/C22H21BrN2O2S/c1-15-5-10-21(20(23)12-15)27-16(2)22(26)25-18-6-8-19(9-7-18)28-14-17-4-3-11-24-13-17/h3-13,16H,14H2,1-2H3,(H,25,26)
InChIKeyFBYRXEYGXXRXCD-UHFFFAOYSA-N
XLogP5.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46668908
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
N-(4-aminophenyl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 43200099
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
CID 55929053
(2S)-2-(2-bromo-4-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 8958051
6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24597293
2-(2-bromophenoxy)-N-(4-methylphenyl)propanamide
CID 112777983
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
(2R)-2-(2,4-dibromophenoxy)-N-(4-ethylphenyl)propanamide
CID 1234542
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (CID 55773051) is 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is Cc1ccc(OC(C)C(=O)Nc2ccc(SCc3cccnc3)cc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The InChIKey is FBYRXEYGXXRXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-15-5-10-21(20(23)12-15)27-16(2)22(26)25-18-6-8-19(9-7-18)28-14-17-4-3-11-24-13-17/h3-13,16H,14H2,1-2H3,(H,25,26).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide has a molecular weight of 457.39 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 55773051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).