2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide

C22H27ClN2O2S — CID 8552654

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSCc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H27ClN2O2S/c1-17(24-21(26)16-28-15-18-7-9-20(23)10-8-18)22(19-5-3-2-4-6-19)25-11-13-27-14-12-25/h2-10,17,22H,11-16H2,1H3,(H,24,26)/t17-,22-/m1/s1
InChIKeyWGMLJXBQVHGRTR-VGOFRKELSA-N
MW418.99 g/mol
LogP4.15
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide (PubChem CID 8552654) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
PubChem CID8552654
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)CSCc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H27ClN2O2S/c1-17(24-21(26)16-28-15-18-7-9-20(23)10-8-18)22(19-5-3-2-4-6-19)25-11-13-27-14-12-25/h2-10,17,22H,11-16H2,1H3,(H,24,26)/t17-,22-/m1/s1
InChIKeyWGMLJXBQVHGRTR-VGOFRKELSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
CID 8540974
2-(2-chlorophenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
CID 8555472
2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
CID 8771178
2-(4-methoxyphenyl)sulfanyl-N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide
CID 8908520
1-(4-chlorophenyl)-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 3885285
2-fluoro-N-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328047
4-chloro-N-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]benzenesulfonamide
CID 2328593
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
1-(3,4-dichlorophenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326040
1-(3,4-dichlorophenyl)-3-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326038
5-methyl-N-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 3963324
5-methyl-N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510668

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide (CID 8552654) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide is C[C@@H](NC(=O)CSCc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide?
The InChIKey is WGMLJXBQVHGRTR-VGOFRKELSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-17(24-21(26)16-28-15-18-7-9-20(23)10-8-18)22(19-5-3-2-4-6-19)25-11-13-27-14-12-25/h2-10,17,22H,11-16H2,1H3,(H,24,26)/t17-,22-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide has a molecular weight of 418.99 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 8552654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).