(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C18H18ClFN2O2S — CID 8008968

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFN2O2S/c1-12(18(24)21-10-13-2-4-14(19)5-3-13)25-11-17(23)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1
InChIKeySAHMAQFBTOGBMR-GFCCVEGCSA-N
MW380.87 g/mol
LogP3.86
Rot. Bonds7

About (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 8008968) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID8008968
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESC[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFN2O2S/c1-12(18(24)21-10-13-2-4-14(19)5-3-13)25-11-17(23)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1
InChIKeySAHMAQFBTOGBMR-GFCCVEGCSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9304932
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 8008968) is (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is SAHMAQFBTOGBMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c1-12(18(24)21-10-13-2-4-14(19)5-3-13)25-11-17(23)22-16-8-6-15(20)7-9-16/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 380.87 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 8008968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).