N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

C21H24FN3O4S — CID 132669952

IUPACN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24FN3O4S/c1-3-23-21(27)15(2)24(12-16-4-8-18(22)9-5-16)20(26)14-30-13-17-6-10-19(11-7-17)25(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyGBUSWMGLCJUWQV-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.52
Rot. Bonds10

About N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132669952) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132669952
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24FN3O4S/c1-3-23-21(27)15(2)24(12-16-4-8-18(22)9-5-16)20(26)14-30-13-17-6-10-19(11-7-17)25(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyGBUSWMGLCJUWQV-UHFFFAOYSA-N
XLogP3.52
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.52
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

(2R)-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100684052
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132662707
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132615935
2-[(2,6-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132677604
2-[(4-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132675771
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731469
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132671067
2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132667064
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100559267
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132614588
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234183

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132669952) is N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is GBUSWMGLCJUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-3-23-21(27)15(2)24(12-16-4-8-18(22)9-5-16)20(26)14-30-13-17-6-10-19(11-7-17)25(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 433.51 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).