2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide

C22H27ClN2O2S — CID 132665917

IUPAC2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-3-20(22(27)24-4-2)25(14-17-9-6-5-7-10-17)21(26)16-28-15-18-11-8-12-19(23)13-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27)
InChIKeyUQIKOFOHVWCEEG-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.52
Rot. Bonds10

About 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide (PubChem CID 132665917) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
PubChem CID132665917
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-3-20(22(27)24-4-2)25(14-17-9-6-5-7-10-17)21(26)16-28-15-18-11-8-12-19(23)13-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27)
InChIKeyUQIKOFOHVWCEEG-UHFFFAOYSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536785
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671062
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626918
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596675
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619166
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621382
2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132947681
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132719920

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide (CID 132665917) is 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The InChIKey is UQIKOFOHVWCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-3-20(22(27)24-4-2)25(14-17-9-6-5-7-10-17)21(26)16-28-15-18-11-8-12-19(23)13-18/h5-13,20H,3-4,14-16H2,1-2H3,(H,24,27).
What are the key properties of 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide has a molecular weight of 418.99 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132665917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).