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

C21H25ClN2O2S — CID 132662479

IUPAC2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C21H25ClN2O2S/c1-16(21(26)23-2)24(14-18-10-6-7-11-19(18)22)20(25)12-13-27-15-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)
InChIKeyZMJXYDGMSZGLTQ-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.13
Rot. Bonds9

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

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132662479) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132662479
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C21H25ClN2O2S/c1-16(21(26)23-2)24(14-18-10-6-7-11-19(18)22)20(25)12-13-27-15-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)
InChIKeyZMJXYDGMSZGLTQ-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.13
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-butylpropanamide
CID 132716028
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613987
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615853
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132661311
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255588
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132662479) is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is ZMJXYDGMSZGLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-16(21(26)23-2)24(14-18-10-6-7-11-19(18)22)20(25)12-13-27-15-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 404.96 g/mol, XLogP of 4.13, 9 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-methylpropanamide is sourced from PubChem (CID 132662479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).