2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C26H33ClN2O2S — CID 132615853

IUPAC2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C26H33ClN2O2S/c1-20(26(31)28-23-13-6-3-7-14-23)29(18-22-12-8-9-15-24(22)27)25(30)16-17-32-19-21-10-4-2-5-11-21/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,31)
InChIKeyYOQNGKOYJYOBJN-UHFFFAOYSA-N
MW473.08 g/mol
LogP5.83
Rot. Bonds10

About 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132615853) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132615853
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C26H33ClN2O2S/c1-20(26(31)28-23-13-6-3-7-14-23)29(18-22-12-8-9-15-24(22)27)25(30)16-17-32-19-21-10-4-2-5-11-21/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,31)
InChIKeyYOQNGKOYJYOBJN-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.83
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

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613987
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613410
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662458
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 132619736
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
2-[(2-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132621266
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
2-[3-benzylsulfanylpropanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177803

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132615853) is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is YOQNGKOYJYOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-20(26(31)28-23-13-6-3-7-14-23)29(18-22-12-8-9-15-24(22)27)25(30)16-17-32-19-21-10-4-2-5-11-21/h2,4-5,8-12,15,20,23H,3,6-7,13-14,16-19H2,1H3,(H,28,31).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 473.08 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132615853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).