2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide

C22H26Cl2N2O2S — CID 132675315

IUPAC2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-3-20(22(28)25-4-2)26(15-16-7-5-6-8-19(16)24)21(27)13-14-29-18-11-9-17(23)10-12-18/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)
InChIKeyIBIYFJRSPYFPJV-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.42
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide

2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide (PubChem CID 132675315) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
PubChem CID132675315
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC Name2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-3-20(22(28)25-4-2)26(15-16-7-5-6-8-19(16)24)21(27)13-14-29-18-11-9-17(23)10-12-18/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)
InChIKeyIBIYFJRSPYFPJV-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678082
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 100688791
N-butyl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946123
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946094
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100688735
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethylbutanamide
CID 132662494
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583952
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132623502
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596752
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide (CID 132675315) is 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide?
The InChIKey is IBIYFJRSPYFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-3-20(22(28)25-4-2)26(15-16-7-5-6-8-19(16)24)21(27)13-14-29-18-11-9-17(23)10-12-18/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide has a molecular weight of 453.44 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).