N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

C23H28FNO2S — CID 133178633

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCCC(Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C23H28FNO2S/c1-2-22(27-20-12-11-17-7-3-4-8-18(17)15-20)23(26)25-13-14-28-16-19-9-5-6-10-21(19)24/h5-6,9-12,15,22H,2-4,7-8,13-14,16H2,1H3,(H,25,26)
InChIKeyAJKWUJVLNDIVAE-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.91
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (PubChem CID 133178633) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
PubChem CID133178633
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCCC(Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C23H28FNO2S/c1-2-22(27-20-12-11-17-7-3-4-8-18(17)15-20)23(26)25-13-14-28-16-19-9-5-6-10-21(19)24/h5-6,9-12,15,22H,2-4,7-8,13-14,16H2,1H3,(H,25,26)
InChIKeyAJKWUJVLNDIVAE-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.91
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

(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100576109
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132660227
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
N-(2-phenylethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133161448
(2R)-N-[(2-methylphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100505946
N-(2-phenoxyethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133164796
2-(2,4-dimethylphenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]butanamide
CID 132656452
(2R)-N-benzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100771364
N-pentyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133186847
(2S)-2-(3,4-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94012140
N-(3-methoxypropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133185085

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (CID 133178633) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is CCC(Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The InChIKey is AJKWUJVLNDIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c1-2-22(27-20-12-11-17-7-3-4-8-18(17)15-20)23(26)25-13-14-28-16-19-9-5-6-10-21(19)24/h5-6,9-12,15,22H,2-4,7-8,13-14,16H2,1H3,(H,25,26).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide has a molecular weight of 401.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is sourced from PubChem (CID 133178633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).