2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide

C21H23Cl2N3O4S — CID 132677604

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23Cl2N3O4S/c1-3-24-21(28)14(2)25(11-17-18(22)5-4-6-19(17)23)20(27)13-31-12-15-7-9-16(10-8-15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28)
InChIKeyZMGQZERBWWSFBU-UHFFFAOYSA-N
MW484.41 g/mol
LogP4.69
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide (PubChem CID 132677604) has the molecular formula C21H23Cl2N3O4S and a molecular weight of 484.41 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
PubChem CID132677604
Molecular FormulaC21H23Cl2N3O4S
Molecular Weight484.41 g/mol
Exact Mass483.08
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23Cl2N3O4S/c1-3-24-21(28)14(2)25(11-17-18(22)5-4-6-19(17)23)20(27)13-31-12-15-7-9-16(10-8-15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28)
InChIKeyZMGQZERBWWSFBU-UHFFFAOYSA-N
XLogP4.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132669952
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132614588
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510261
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256227
2-[(4-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132943838
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100515140
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132737476
2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132679768
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132671869
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676978

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide (CID 132677604) is 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
The InChIKey is ZMGQZERBWWSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S/c1-3-24-21(28)14(2)25(11-17-18(22)5-4-6-19(17)23)20(27)13-31-12-15-7-9-16(10-8-15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide has a molecular weight of 484.41 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132677604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).