2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C26H26ClFN2O2S — CID 132617393

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN2O2S/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)28)25(31)18-33-22-14-12-21(27)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeySXCVMYCDKAQBTC-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.35
Rot. Bonds10

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132617393) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132617393
Molecular FormulaC26H26ClFN2O2S
Molecular Weight485.02 g/mol
Exact Mass484.14
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN2O2S/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)28)25(31)18-33-22-14-12-21(27)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeySXCVMYCDKAQBTC-UHFFFAOYSA-N
XLogP5.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 132620989
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248516
2-[(2,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethyl-3-phenylpropanamide
CID 132619564
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618703
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100509013
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719287
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132617393) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is SXCVMYCDKAQBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)28)25(31)18-33-22-14-12-21(27)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 485.02 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132617393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).