2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

C20H22ClFN2O2S — CID 132663337

IUPAC2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-15-7-9-17(22)10-8-15)19(25)13-27-12-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyPBKRLKQKGALQFA-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.88
Rot. Bonds8

About 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132663337) has the molecular formula C20H22ClFN2O2S and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132663337
Molecular FormulaC20H22ClFN2O2S
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-15-7-9-17(22)10-8-15)19(25)13-27-12-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyPBKRLKQKGALQFA-UHFFFAOYSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132658791
(2R)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100684192
2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132667064
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671059
(2R)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100618407
2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132660627
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132666445
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676007
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100556593
(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100698581
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132663337) is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is PBKRLKQKGALQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S/c1-14(20(26)23-2)24(11-15-7-9-17(22)10-8-15)19(25)13-27-12-16-5-3-4-6-18(16)21/h3-10,14H,11-13H2,1-2H3,(H,23,26).
What are the key properties of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 408.93 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).