N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide

C21H25FN2O2S — CID 55501499

IUPACN-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H25FN2O2S/c1-15(2)24(13-17-7-5-4-6-8-17)21(26)16(3)27-14-20(25)23-19-11-9-18(22)10-12-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,25)
InChIKeyNSDZJOYCTQTAFI-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.32
Rot. Bonds8

About N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide

N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide (PubChem CID 55501499) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
PubChem CID55501499
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC NameN-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H25FN2O2S/c1-15(2)24(13-17-7-5-4-6-8-17)21(26)16(3)27-14-20(25)23-19-11-9-18(22)10-12-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,25)
InChIKeyNSDZJOYCTQTAFI-UHFFFAOYSA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
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CID 78861206
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 51158171
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
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N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
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N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
CID 55592510
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252927

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide (CID 55501499) is N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is NSDZJOYCTQTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15(2)24(13-17-7-5-4-6-8-17)21(26)16(3)27-14-20(25)23-19-11-9-18(22)10-12-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,25).
What are the key properties of N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide?
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 388.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 55501499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).