2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide

C27H28Cl2N2O2S — CID 132621402

IUPAC2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O2S/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyPJSXNVGXASBLTR-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.25
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132621402) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132621402
Molecular FormulaC27H28Cl2N2O2S
Molecular Weight515.51 g/mol
Exact Mass514.12
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O2S/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyPJSXNVGXASBLTR-UHFFFAOYSA-N
XLogP6.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618703
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132623502
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617393
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
2-[(2,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethyl-3-phenylpropanamide
CID 132619564
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192341
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100563936

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide (CID 132621402) is 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is PJSXNVGXASBLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 515.51 g/mol, XLogP of 6.25, 11 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-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132621402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).