(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide

C19H21Cl2NO3S — CID 92684620

IUPAC(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
SMILESCOc1cccc(O[C@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H21Cl2NO3S/c1-13(25-16-5-3-4-15(11-16)24-2)19(23)22-8-9-26-12-14-6-7-17(20)18(21)10-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyCGXVNDGNTPJFMJ-CYBMUJFWSA-N
MW414.35 g/mol
LogP4.82
Rot. Bonds9

About (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide

(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide (PubChem CID 92684620) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
PubChem CID92684620
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
SMILESCOc1cccc(O[C@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H21Cl2NO3S/c1-13(25-16-5-3-4-15(11-16)24-2)19(23)22-8-9-26-12-14-6-7-17(20)18(21)10-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyCGXVNDGNTPJFMJ-CYBMUJFWSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 43915835
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133184165
(2S)-N-(2-benzylsulfanylethyl)-2-(4-methoxyphenoxy)propanamide
CID 42115635
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3-methoxyphenoxy)propanamide
CID 28635088
(2S)-2-(3-methoxyphenoxy)-N-(2-phenylsulfanylethyl)propanamide
CID 28577516
(2S)-2-(3-methoxyphenoxy)-N-propylpropanamide
CID 30392232
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 100747065
(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
CID 27861137
(2S)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 9173320
(2R)-N-(2-benzylsulfanylethyl)-2-(3-methoxyphenoxy)butanamide
CID 28579105
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
(2S)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethylphenoxy)butanamide
CID 30380590

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide?
The IUPAC name of (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide (CID 92684620) is (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide?
The canonical SMILES for (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide is COc1cccc(O[C@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide?
The InChIKey is CGXVNDGNTPJFMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-13(25-16-5-3-4-15(11-16)24-2)19(23)22-8-9-26-12-14-6-7-17(20)18(21)10-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide?
(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide has a molecular weight of 414.35 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide is sourced from PubChem (CID 92684620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).