N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C23H27Cl2FN2O2S — CID 133262333

IUPACN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2FN2O2S/c1-3-4-11-27-23(30)16(2)28(13-18-7-5-6-8-21(18)26)22(29)15-31-14-17-9-10-19(24)20(25)12-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)
InChIKeyJMMIBIGSDNXLTP-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.70
Rot. Bonds11

About N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133262333) has the molecular formula C23H27Cl2FN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133262333
Molecular FormulaC23H27Cl2FN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.12
IUPAC NameN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2FN2O2S/c1-3-4-11-27-23(30)16(2)28(13-18-7-5-6-8-21(18)26)22(29)15-31-14-17-9-10-19(24)20(25)12-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)
InChIKeyJMMIBIGSDNXLTP-UHFFFAOYSA-N
XLogP5.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.70
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

(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100724526
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194476
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612102
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100558419
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100578579
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735261
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133262333) is N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is JMMIBIGSDNXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O2S/c1-3-4-11-27-23(30)16(2)28(13-18-7-5-6-8-21(18)26)22(29)15-31-14-17-9-10-19(24)20(25)12-17/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 485.45 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).