2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C24H27Cl3N2O2S — CID 132621257

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl3N2O2S/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-8-18(26)13-21(16)27)23(30)15-32-20-11-9-17(25)10-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyFKCUBEPLDQKIRL-UHFFFAOYSA-N
MW513.92 g/mol
LogP6.61
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132621257) has the molecular formula C24H27Cl3N2O2S and a molecular weight of 513.92 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132621257
Molecular FormulaC24H27Cl3N2O2S
Molecular Weight513.92 g/mol
Exact Mass512.09
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl3N2O2S/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-8-18(26)13-21(16)27)23(30)15-32-20-11-9-17(25)10-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31)
InChIKeyFKCUBEPLDQKIRL-UHFFFAOYSA-N
XLogP6.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678078
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253472
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 132618483
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569619
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628981
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132612519
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]butanamide
CID 132614801
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132618808
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]butanamide
CID 132617939
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616688
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132621257) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is FKCUBEPLDQKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N2O2S/c1-2-22(24(31)28-19-5-3-4-6-19)29(14-16-7-8-18(26)13-21(16)27)23(30)15-32-20-11-9-17(25)10-12-20/h7-13,19,22H,2-6,14-15H2,1H3,(H,28,31).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 513.92 g/mol, XLogP of 6.61, 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)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132621257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).