2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

C22H26ClN3O4S — CID 132614588

IUPAC2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26ClN3O4S/c1-3-11-24-22(28)16(2)25(13-18-5-4-6-19(23)12-18)21(27)15-31-14-17-7-9-20(10-8-17)26(29)30/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,24,28)
InChIKeyLEPIWEODRRPCLL-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.42
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 132614588) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
PubChem CID132614588
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26ClN3O4S/c1-3-11-24-22(28)16(2)25(13-18-5-4-6-19(23)12-18)21(27)15-31-14-17-7-9-20(10-8-17)26(29)30/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,24,28)
InChIKeyLEPIWEODRRPCLL-UHFFFAOYSA-N
XLogP4.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.42
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

2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132679768
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
2-[(4-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132675771
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132677604
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725319
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132611414
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132681913
2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133207342

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (CID 132614588) is 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The InChIKey is LEPIWEODRRPCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-3-11-24-22(28)16(2)25(13-18-5-4-6-19(23)12-18)21(27)15-31-14-17-7-9-20(10-8-17)26(29)30/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,24,28).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide has a molecular weight of 463.99 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132614588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).