(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide

C18H18ClNO2S — CID 8580106

IUPAC(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2S/c1-12(21)15-5-9-17(10-6-15)20-18(22)13(2)23-11-14-3-7-16(19)8-4-14/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyCOWNASZCLNHFMZ-ZDUSSCGKSA-N
MW347.87 g/mol
LogP4.80
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 8580106) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
PubChem CID8580106
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2S/c1-12(21)15-5-9-17(10-6-15)20-18(22)13(2)23-11-14-3-7-16(19)8-4-14/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyCOWNASZCLNHFMZ-ZDUSSCGKSA-N
XLogP4.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]amino]benzamide
CID 8580249
N-(4-acetylphenyl)-2-[(4-methylphenyl)methylsulfanyl]propanamide
CID 42950256
N-(4-acetylphenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]propanamide
CID 42950261
N-(4-acetylphenyl)-2-[(4-chlorophenyl)methyl-methylamino]propanamide
CID 42911459
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
(2S)-N-(4-acetylphenyl)-2-(4-chloroanilino)propanamide
CID 8019529
(2R)-N-(4-acetylphenyl)-2-(4-chloroanilino)propanamide
CID 8019533
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
(2R)-N-(4-acetylphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7847771
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide (CID 8580106) is (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is COWNASZCLNHFMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-12(21)15-5-9-17(10-6-15)20-18(22)13(2)23-11-14-3-7-16(19)8-4-14/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 347.87 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 8580106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).