2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

C26H26ClFN2O2S — CID 132617392

IUPAC2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H26ClFN2O2S/c1-29-26(32)24(15-19-9-4-2-5-10-19)30(16-20-11-6-3-7-12-20)25(31)18-33-17-21-22(27)13-8-14-23(21)28/h2-14,24H,15-18H2,1H3,(H,29,32)
InChIKeyNSESDGXJYLMSME-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.10
Rot. Bonds10

About 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132617392) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132617392
Molecular FormulaC26H26ClFN2O2S
Molecular Weight485.02 g/mol
Exact Mass484.14
IUPAC Name2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C26H26ClFN2O2S/c1-29-26(32)24(15-19-9-4-2-5-10-19)30(16-20-11-6-3-7-12-20)25(31)18-33-17-21-22(27)13-8-14-23(21)28/h2-14,24H,15-18H2,1H3,(H,29,32)
InChIKeyNSESDGXJYLMSME-UHFFFAOYSA-N
XLogP5.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132619722
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100692187
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256579
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512876
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632033
(2S)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653355
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653343
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689498
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132617392) is 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is NSESDGXJYLMSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-29-26(32)24(15-19-9-4-2-5-10-19)30(16-20-11-6-3-7-12-20)25(31)18-33-17-21-22(27)13-8-14-23(21)28/h2-14,24H,15-18H2,1H3,(H,29,32).
What are the key properties of 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 485.02 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132617392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).