2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C26H33ClN2O2S — CID 132615846

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-8-10-21(11-9-19)16-29(20(2)26(31)28-24-6-4-3-5-7-24)25(30)18-32-17-22-12-14-23(27)15-13-22/h8-15,20,24H,3-7,16-18H2,1-2H3,(H,28,31)
InChIKeyXSKALTQHVHJIKF-UHFFFAOYSA-N
MW473.08 g/mol
LogP5.75
Rot. Bonds9

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132615846) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132615846
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-8-10-21(11-9-19)16-29(20(2)26(31)28-24-6-4-3-5-7-24)25(30)18-32-17-22-12-14-23(27)15-13-22/h8-15,20,24H,3-7,16-18H2,1-2H3,(H,28,31)
InChIKeyXSKALTQHVHJIKF-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548726
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132615881
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132620323
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132618524
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132611630
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132615846) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is XSKALTQHVHJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-19-8-10-21(11-9-19)16-29(20(2)26(31)28-24-6-4-3-5-7-24)25(30)18-32-17-22-12-14-23(27)15-13-22/h8-15,20,24H,3-7,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 473.08 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132615846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).