(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide

C18H20ClNO2S — CID 27861137

IUPAC(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H20ClNO2S/c1-14(22-17-9-7-16(19)8-10-17)18(21)20-11-12-23-13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCQMRPWPUXXMTIA-AWEZNQCLSA-N
MW349.88 g/mol
LogP4.16
Rot. Bonds8

About (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide

(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide (PubChem CID 27861137) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
PubChem CID27861137
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H20ClNO2S/c1-14(22-17-9-7-16(19)8-10-17)18(21)20-11-12-23-13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCQMRPWPUXXMTIA-AWEZNQCLSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.16
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-benzylsulfanylethyl)-2-(4-methoxyphenoxy)propanamide
CID 42115635
(2R)-N-(2-benzylsulfanylethyl)-2-(4-fluorophenoxy)propanamide
CID 26075071
(2S)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 9173320
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
N-(2-benzylsulfanylethyl)-2-(2-methylphenoxy)propanamide
CID 46773020
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 21367134
(2S)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 28575591
(2R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100597757
N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 43905507
(2S)-2-(4-chlorophenoxy)-N-phenylmethoxypropanamide
CID 26179915
2-(4-chloro-3-methylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132656767

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide (CID 27861137) is (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1.
What is the InChIKey of (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide?
The InChIKey is CQMRPWPUXXMTIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-14(22-17-9-7-16(19)8-10-17)18(21)20-11-12-23-13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide?
(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide has a molecular weight of 349.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 27861137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).