(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

C22H25Cl3N2O2S — CID 100596535

IUPAC(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-12-26-22(29)20(4-2)27(13-17-18(24)6-5-7-19(17)25)21(28)14-30-16-10-8-15(23)9-11-16/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyIJJSPAKFXNPJAJ-FQEVSTJZSA-N
MW487.88 g/mol
LogP6.07
Rot. Bonds10

About (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100596535) has the molecular formula C22H25Cl3N2O2S and a molecular weight of 487.88 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100596535
Molecular FormulaC22H25Cl3N2O2S
Molecular Weight487.88 g/mol
Exact Mass486.07
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-12-26-22(29)20(4-2)27(13-17-18(24)6-5-7-19(17)25)21(28)14-30-16-10-8-15(23)9-11-16/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyIJJSPAKFXNPJAJ-FQEVSTJZSA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596752
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729875
2-[(2,6-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132676981
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(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-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 132671853
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100510081
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100596535) is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IJJSPAKFXNPJAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2S/c1-3-12-26-22(29)20(4-2)27(13-17-18(24)6-5-7-19(17)25)21(28)14-30-16-10-8-15(23)9-11-16/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 487.88 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100596535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).