(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide

C22H25Cl2NO2S — CID 100635281

IUPAC(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2NO2S/c1-15(27-21-8-4-6-16-5-2-3-7-19(16)21)22(26)25-11-12-28-14-17-9-10-18(23)13-20(17)24/h4,6,8-10,13,15H,2-3,5,7,11-12,14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeySSGBXIXEQNFZNZ-HNNXBMFYSA-N
MW438.42 g/mol
LogP5.69
Rot. Bonds8

About (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide

(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (PubChem CID 100635281) has the molecular formula C22H25Cl2NO2S and a molecular weight of 438.42 g/mol. Its IUPAC name is (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
PubChem CID100635281
Molecular FormulaC22H25Cl2NO2S
Molecular Weight438.42 g/mol
Exact Mass437.10
IUPAC Name(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2NO2S/c1-15(27-21-8-4-6-16-5-2-3-7-19(16)21)22(26)25-11-12-28-14-17-9-10-18(23)13-20(17)24/h4,6,8-10,13,15H,2-3,5,7,11-12,14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeySSGBXIXEQNFZNZ-HNNXBMFYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133265315
(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100597757
(2R)-N-[(2,4-dichlorophenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100659224
(2R)-N-[2-(4-chlorophenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100541446
N-[2-(4-chlorophenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133164804
N-(2-cyclopentylsulfanylethyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133235185
N-(3-chlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133162928
(2R)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 28564714
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 43875303
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
N-(cyclohexylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133185624
N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133184465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The IUPAC name of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (CID 100635281) is (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The canonical SMILES for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is C[C@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The InChIKey is SSGBXIXEQNFZNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25Cl2NO2S/c1-15(27-21-8-4-6-16-5-2-3-7-19(16)21)22(26)25-11-12-28-14-17-9-10-18(23)13-20(17)24/h4,6,8-10,13,15H,2-3,5,7,11-12,14H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide has a molecular weight of 438.42 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is sourced from PubChem (CID 100635281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).