(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide

C20H23FN2O3S — CID 40626081

IUPAC(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-14-3-9-18(10-4-14)26-12-11-22-20(25)15(2)27-13-19(24)23-17-7-5-16(21)6-8-17/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyJUOZWZJZRNOLMF-HNNXBMFYSA-N
MW390.48 g/mol
LogP3.39
Rot. Bonds9

About (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide

(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 40626081) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID40626081
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-14-3-9-18(10-4-14)26-12-11-22-20(25)15(2)27-13-19(24)23-17-7-5-16(21)6-8-17/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyJUOZWZJZRNOLMF-HNNXBMFYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.39
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

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 55546184
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
methyl 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]phenoxy]acetate
CID 55709223
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
3-(4-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 31855578
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
N-(3-cyclohexyloxypropyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51222306
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 40626081) is (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is JUOZWZJZRNOLMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-14-3-9-18(10-4-14)26-12-11-22-20(25)15(2)27-13-19(24)23-17-7-5-16(21)6-8-17/h3-10,15H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 390.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 40626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).