2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide

C21H25ClN2O2S — CID 132662494

IUPAC2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C21H25ClN2O2S/c1-3-19(21(26)23-4-2)24(14-16-10-8-9-13-18(16)22)20(25)15-27-17-11-6-5-7-12-17/h5-13,19H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyACYRJBWMBUZJDL-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.38
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide

2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide (PubChem CID 132662494) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
PubChem CID132662494
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C21H25ClN2O2S/c1-3-19(21(26)23-4-2)24(14-16-10-8-9-13-18(16)22)20(25)15-27-17-11-6-5-7-12-17/h5-13,19H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyACYRJBWMBUZJDL-UHFFFAOYSA-N
XLogP4.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
2-[(2,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethyl-3-phenylpropanamide
CID 132619564
2-[(2-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132671077
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132669765
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100688735
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192341
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678054
2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132658446
2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-ethylbutanamide
CID 132659399

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide (CID 132662494) is 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CSc1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide?
The InChIKey is ACYRJBWMBUZJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-3-19(21(26)23-4-2)24(14-16-10-8-9-13-18(16)22)20(25)15-27-17-11-6-5-7-12-17/h5-13,19H,3-4,14-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide has a molecular weight of 404.96 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132662494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).