(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C21H25FN2O2S — CID 8779811

IUPAC(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FN2O2S/c1-14(27-13-19(25)23-17-11-7-16(22)8-12-17)20(26)24-18-9-5-15(6-10-18)21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyYXTQZDSHIXDGPU-AWEZNQCLSA-N
MW388.51 g/mol
LogP4.82
Rot. Bonds6

About (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 8779811) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID8779811
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FN2O2S/c1-14(27-13-19(25)23-17-11-7-16(22)8-12-17)20(26)24-18-9-5-15(6-10-18)21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyYXTQZDSHIXDGPU-AWEZNQCLSA-N
XLogP4.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
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
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51153751
methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
CID 55709223
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 86847428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 8779811) is (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is YXTQZDSHIXDGPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-14(27-13-19(25)23-17-11-7-16(22)8-12-17)20(26)24-18-9-5-15(6-10-18)21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 388.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 8779811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).