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

C24H31ClN2O2S — CID 132716028

IUPAC2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31ClN2O2S/c1-3-4-15-26-24(29)19(2)27(17-21-12-8-9-13-22(21)25)23(28)14-16-30-18-20-10-6-5-7-11-20/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29)
InChIKeyQGOAPKRFMLHCFE-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.30
Rot. Bonds12

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

2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132716028) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132716028
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H31ClN2O2S/c1-3-4-15-26-24(29)19(2)27(17-21-12-8-9-13-22(21)25)23(28)14-16-30-18-20-10-6-5-7-11-20/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29)
InChIKeyQGOAPKRFMLHCFE-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.30
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-methylpropanamide
CID 132662479
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100577435
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613987
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615853
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132720355
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide (CID 132716028) is 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is QGOAPKRFMLHCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-3-4-15-26-24(29)19(2)27(17-21-12-8-9-13-22(21)25)23(28)14-16-30-18-20-10-6-5-7-11-20/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 447.04 g/mol, XLogP of 5.30, 12 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-butylpropanamide is sourced from PubChem (CID 132716028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).