2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H33Cl3N2O2S — CID 133253478

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C31H33Cl3N2O2S/c32-25-11-7-10-23(16-25)20-39-21-30(37)36(19-24-14-15-26(33)18-28(24)34)29(17-22-8-3-1-4-9-22)31(38)35-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18,27,29H,2,5-6,12-13,17,19-21H2,(H,35,38)
InChIKeyRONAQAIULQYUNE-UHFFFAOYSA-N
MW604.04 g/mol
LogP7.97
Rot. Bonds11

About 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253478) has the molecular formula C31H33Cl3N2O2S and a molecular weight of 604.04 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253478
Molecular FormulaC31H33Cl3N2O2S
Molecular Weight604.04 g/mol
Exact Mass602.13
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C31H33Cl3N2O2S/c32-25-11-7-10-23(16-25)20-39-21-30(37)36(19-24-14-15-26(33)18-28(24)34)29(17-22-8-3-1-4-9-22)31(38)35-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18,27,29H,2,5-6,12-13,17,19-21H2,(H,35,38)
InChIKeyRONAQAIULQYUNE-UHFFFAOYSA-N
XLogP7.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

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Related Compounds

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100642170
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
(2S)-2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595313
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253478) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is RONAQAIULQYUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N2O2S/c32-25-11-7-10-23(16-25)20-39-21-30(37)36(19-24-14-15-26(33)18-28(24)34)29(17-22-8-3-1-4-9-22)31(38)35-27-12-5-2-6-13-27/h1,3-4,7-11,14-16,18,27,29H,2,5-6,12-13,17,19-21H2,(H,35,38).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 604.04 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).