2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide

C21H25F2N3O2S — CID 55907635

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C21H25F2N3O2S/c1-15(29-14-20(27)25-17-10-8-16(22)9-11-17)21(28)24-12-5-13-26(2)19-7-4-3-6-18(19)23/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGKBAWRHVSIXEJC-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.67
Rot. Bonds10

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide (PubChem CID 55907635) has the molecular formula C21H25F2N3O2S and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide
PubChem CID55907635
Molecular FormulaC21H25F2N3O2S
Molecular Weight421.51 g/mol
Exact Mass421.16
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C21H25F2N3O2S/c1-15(29-14-20(27)25-17-10-8-16(22)9-11-17)21(28)24-12-5-13-26(2)19-7-4-3-6-18(19)23/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGKBAWRHVSIXEJC-UHFFFAOYSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.67
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

4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide (CID 55907635) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCN(C)c1ccccc1F.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide?
The InChIKey is GKBAWRHVSIXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2S/c1-15(29-14-20(27)25-17-10-8-16(22)9-11-17)21(28)24-12-5-13-26(2)19-7-4-3-6-18(19)23/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide has a molecular weight of 421.51 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide is sourced from PubChem (CID 55907635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).