N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

C15H13BrF2N2O2S — CID 55976011

IUPACN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NCCOc1cccc(Br)c1)c1cccnc1SC(F)F
InChIInChI=1S/C15H13BrF2N2O2S/c16-10-3-1-4-11(9-10)22-8-7-19-13(21)12-5-2-6-20-14(12)23-15(17)18/h1-6,9,15H,7-8H2,(H,19,21)
InChIKeyYCSPWWPYZRZLEO-UHFFFAOYSA-N
MW403.25 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 55976011) has the molecular formula C15H13BrF2N2O2S and a molecular weight of 403.25 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID55976011
Molecular FormulaC15H13BrF2N2O2S
Molecular Weight403.25 g/mol
Exact Mass401.98
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NCCOc1cccc(Br)c1)c1cccnc1SC(F)F
InChIInChI=1S/C15H13BrF2N2O2S/c16-10-3-1-4-11(9-10)22-8-7-19-13(21)12-5-2-6-20-14(12)23-15(17)18/h1-6,9,15H,7-8H2,(H,19,21)
InChIKeyYCSPWWPYZRZLEO-UHFFFAOYSA-N
XLogP3.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-methoxypyridine-3-carboxamide
CID 55919722
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
2-(difluoromethylsulfanyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
CID 86929035
2-(difluoromethylsulfanyl)-N-(2-phenylsulfanylethyl)pyridine-3-carboxamide
CID 78810821
2-(difluoromethylsulfanyl)-N-[[3-(phenoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55954790
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78868278
N-[2-(3-methoxyphenoxy)ethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 46399858
2-(difluoromethylsulfanyl)-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 78806718
2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359
2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
CID 3683864
2-(difluoromethylsulfanyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 18113801
2-(difluoromethylsulfanyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]pyridine-3-carboxamide
CID 55717744

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (CID 55976011) is N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is O=C(NCCOc1cccc(Br)c1)c1cccnc1SC(F)F.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is YCSPWWPYZRZLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O2S/c16-10-3-1-4-11(9-10)22-8-7-19-13(21)12-5-2-6-20-14(12)23-15(17)18/h1-6,9,15H,7-8H2,(H,19,21).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 403.25 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 55976011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).