N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide

C22H20BrFN2O2S — CID 161433594

IUPACN-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide
SMILESCCC(=O)N(c1ccc(SCc2ccccc2)cn1)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C22H20BrFN2O2S/c1-3-22(27)26(19-12-18(24)17(23)11-20(19)28-2)21-10-9-16(13-25-21)29-14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChIKeyWEPJOPMVBRNFPD-UHFFFAOYSA-N
MW475.38 g/mol
LogP6.36
Rot. Bonds7

About N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide

N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide (PubChem CID 161433594) has the molecular formula C22H20BrFN2O2S and a molecular weight of 475.38 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide
PubChem CID161433594
Molecular FormulaC22H20BrFN2O2S
Molecular Weight475.38 g/mol
Exact Mass474.04
IUPAC NameN-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide
SMILESCCC(=O)N(c1ccc(SCc2ccccc2)cn1)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C22H20BrFN2O2S/c1-3-22(27)26(19-12-18(24)17(23)11-20(19)28-2)21-10-9-16(13-25-21)29-14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChIKeyWEPJOPMVBRNFPD-UHFFFAOYSA-N
XLogP6.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide?
The IUPAC name of N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide (CID 161433594) is N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide?
The canonical SMILES for N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide is CCC(=O)N(c1ccc(SCc2ccccc2)cn1)c1cc(F)c(Br)cc1OC.
What is the InChIKey of N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide?
The InChIKey is WEPJOPMVBRNFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O2S/c1-3-22(27)26(19-12-18(24)17(23)11-20(19)28-2)21-10-9-16(13-25-21)29-14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3.
What are the key properties of N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide?
N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide has a molecular weight of 475.38 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-2-pyridinyl)-N-(4-bromo-5-fluoro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 161433594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).