3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide

C18H17BrFN3OS — CID 55972616

IUPAC3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)CCSc1ccccc1Br
InChIInChI=1S/C18H17BrFN3OS/c19-14-4-1-2-7-17(14)25-11-8-18(24)23-10-9-22-16-6-3-5-15(20)13(16)12-21/h1-7,22H,8-11H2,(H,23,24)
InChIKeyQWTBKRIPOZDACB-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.17
Rot. Bonds8

About 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide

3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide (PubChem CID 55972616) has the molecular formula C18H17BrFN3OS and a molecular weight of 422.32 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide
PubChem CID55972616
Molecular FormulaC18H17BrFN3OS
Molecular Weight422.32 g/mol
Exact Mass421.03
IUPAC Name3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)CCSc1ccccc1Br
InChIInChI=1S/C18H17BrFN3OS/c19-14-4-1-2-7-17(14)25-11-8-18(24)23-10-9-22-16-6-3-5-15(20)13(16)12-21/h1-7,22H,8-11H2,(H,23,24)
InChIKeyQWTBKRIPOZDACB-UHFFFAOYSA-N
XLogP4.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
CID 55706659
N-benzyl-3-(2-cyano-3-fluoroanilino)propanamide
CID 133279513
3-(2-bromophenyl)sulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55704570
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 94139239
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-pyrazol-1-ylacetamide
CID 47057637
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 86778688
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide (CID 55972616) is 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide is N#Cc1c(F)cccc1NCCNC(=O)CCSc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide?
The InChIKey is QWTBKRIPOZDACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3OS/c19-14-4-1-2-7-17(14)25-11-8-18(24)23-10-9-22-16-6-3-5-15(20)13(16)12-21/h1-7,22H,8-11H2,(H,23,24).
What are the key properties of 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide?
3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide has a molecular weight of 422.32 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-N-[2-(2-cyano-3-fluoroanilino)ethyl]propanamide is sourced from PubChem (CID 55972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).