2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide

C22H26Cl2N2O2S — CID 132675320

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-4-20(22(28)25-5-2)26(13-16-8-11-18(23)19(24)12-16)21(27)14-29-17-9-6-15(3)7-10-17/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyJDXJNIVWJNAZIU-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.34
Rot. Bonds9

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide (PubChem CID 132675320) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
PubChem CID132675320
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-4-20(22(28)25-5-2)26(13-16-8-11-18(23)19(24)12-16)21(27)14-29-17-9-6-15(3)7-10-17/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyJDXJNIVWJNAZIU-UHFFFAOYSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100576077
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100726177
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 100698419
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132664686
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
CID 132716049
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
CID 132676675
2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132943352
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132725429
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563627

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide (CID 132675320) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide?
The InChIKey is JDXJNIVWJNAZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-4-20(22(28)25-5-2)26(13-16-8-11-18(23)19(24)12-16)21(27)14-29-17-9-6-15(3)7-10-17/h6-12,20H,4-5,13-14H2,1-3H3,(H,25,28).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide has a molecular weight of 453.44 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132675320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).