2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C23H26Cl3FN2O2S — CID 132682884

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C23H26Cl3FN2O2S/c1-3-10-28-23(31)21(4-2)29(12-15-8-9-16(24)11-19(15)26)22(30)14-32-13-17-18(25)6-5-7-20(17)27/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,28,31)
InChIKeyOARHLUMZXDRDAA-UHFFFAOYSA-N
MW519.90 g/mol
LogP6.35
Rot. Bonds11

About 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132682884) has the molecular formula C23H26Cl3FN2O2S and a molecular weight of 519.90 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132682884
Molecular FormulaC23H26Cl3FN2O2S
Molecular Weight519.90 g/mol
Exact Mass518.08
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C23H26Cl3FN2O2S/c1-3-10-28-23(31)21(4-2)29(12-15-8-9-16(24)11-19(15)26)22(30)14-32-13-17-18(25)6-5-7-20(17)27/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,28,31)
InChIKeyOARHLUMZXDRDAA-UHFFFAOYSA-N
XLogP6.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132681294
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733
2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132946888
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603912
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596675
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676000
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 132682884) is 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is OARHLUMZXDRDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3FN2O2S/c1-3-10-28-23(31)21(4-2)29(12-15-8-9-16(24)11-19(15)26)22(30)14-32-13-17-18(25)6-5-7-20(17)27/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 519.90 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132682884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).