(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide

C18H19FN2O2S — CID 41037733

IUPAC(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O2S/c1-12-4-3-5-16(10-12)21-18(23)13(2)24-11-17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyDTEJCTRAIIZOHB-ZDUSSCGKSA-N
MW346.43 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide

(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide (PubChem CID 41037733) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
PubChem CID41037733
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O2S/c1-12-4-3-5-16(10-12)21-18(23)13(2)24-11-17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyDTEJCTRAIIZOHB-ZDUSSCGKSA-N
XLogP3.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 18153408
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 82032405
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide (CID 41037733) is (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide?
The InChIKey is DTEJCTRAIIZOHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-12-4-3-5-16(10-12)21-18(23)13(2)24-11-17(22)20-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide?
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide has a molecular weight of 346.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 41037733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).