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

C22H26ClNO2S — CID 100597757

IUPAC(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO2S/c1-16(26-21-8-4-6-18-5-2-3-7-20(18)21)22(25)24-13-14-27-15-17-9-11-19(23)12-10-17/h4,6,8-12,16H,2-3,5,7,13-15H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeySYTAAFXXBDTZDY-MRXNPFEDSA-N
MW403.98 g/mol
LogP5.04
Rot. Bonds8

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

(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (PubChem CID 100597757) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
PubChem CID100597757
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO2S/c1-16(26-21-8-4-6-18-5-2-3-7-20(18)21)22(25)24-13-14-27-15-17-9-11-19(23)12-10-17/h4,6,8-12,16H,2-3,5,7,13-15H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeySYTAAFXXBDTZDY-MRXNPFEDSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.04
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
(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100635281
(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
(2S)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 9173320
N-(2-cyclopentylsulfanylethyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133235185
(2R)-N-[(2,4-dichlorophenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100659224
N-(3-phenylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133261915
(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
CID 27861137
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
(2R)-N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100756989
N-(cyclohexylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133185624

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The IUPAC name of (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (CID 100597757) is (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.
What is the SMILES notation for (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The canonical SMILES for (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The InChIKey is SYTAAFXXBDTZDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClNO2S/c1-16(26-21-8-4-6-18-5-2-3-7-20(18)21)22(25)24-13-14-27-15-17-9-11-19(23)12-10-17/h4,6,8-12,16H,2-3,5,7,13-15H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide has a molecular weight of 403.98 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is sourced from PubChem (CID 100597757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).