N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide

C24H30Cl2N2O2S — CID 132725520

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-5-15-27-24(30)22(4-2)28(17-18-6-8-19(25)9-7-18)23(29)14-16-31-21-12-10-20(26)11-13-21/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyZQHUYALXIKYENM-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.20
Rot. Bonds12

About N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide

N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide (PubChem CID 132725520) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
PubChem CID132725520
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-5-15-27-24(30)22(4-2)28(17-18-6-8-19(25)9-7-18)23(29)14-16-31-21-12-10-20(26)11-13-21/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30)
InChIKeyZQHUYALXIKYENM-UHFFFAOYSA-N
XLogP6.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.20
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

N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729875
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132717128
N-butyl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946123
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132720352
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide (CID 132725520) is N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide?
The InChIKey is ZQHUYALXIKYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-3-5-15-27-24(30)22(4-2)28(17-18-6-8-19(25)9-7-18)23(29)14-16-31-21-12-10-20(26)11-13-21/h6-13,22H,3-5,14-17H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide has a molecular weight of 481.49 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide is sourced from PubChem (CID 132725520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).