(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide

C13H18ClNO2S — CID 96517717

IUPAC(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
SMILESCO[C@@H](CNC(=O)[C@H](C)SC)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9(18-3)13(16)15-8-12(17-2)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyZOCHAFYXPDJWFC-CABZTGNLSA-N
MW287.81 g/mol
LogP2.90
Rot. Bonds6

About (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide

(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide (PubChem CID 96517717) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
PubChem CID96517717
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
SMILESCO[C@@H](CNC(=O)[C@H](C)SC)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-9(18-3)13(16)15-8-12(17-2)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyZOCHAFYXPDJWFC-CABZTGNLSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(3-chlorophenyl)-2-methoxyethyl]acetamide;hydrochloride
CID 119337049
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
1-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 96566001
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111508956
N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-methylpropanamide
CID 90622872
N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-cyano-2-methylpropanamide
CID 71993870
3-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-1-cyclopropyl-1-methylurea
CID 95969088
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[[1-(methylamino)cyclobutyl]methyl]urea
CID 138047573
N-[2-(3-chlorophenyl)-2-methoxyethyl]-3-(methylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 71867644
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120636634
N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-5-methylpyrazine-2-carboxamide
CID 96568600
N-[2-(3-chlorophenyl)-2-methoxyethyl]triazolidine-4-carboxamide
CID 134068515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide (CID 96517717) is (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide is CO[C@@H](CNC(=O)[C@H](C)SC)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide?
The InChIKey is ZOCHAFYXPDJWFC-CABZTGNLSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-9(18-3)13(16)15-8-12(17-2)10-5-4-6-11(14)7-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)/t9-,12-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide?
(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide has a molecular weight of 287.81 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 96517717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).