N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide

C18H17F2N3O4S — CID 38563756

IUPACN-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17F2N3O4S/c1-2-22(10-16(24)21-18-14(19)4-3-5-15(18)20)17(25)11-28-13-8-6-12(7-9-13)23(26)27/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyWYEBKQYHYIBKTO-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.45
Rot. Bonds8

About N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide

N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide (PubChem CID 38563756) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
PubChem CID38563756
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC NameN-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17F2N3O4S/c1-2-22(10-16(24)21-18-14(19)4-3-5-15(18)20)17(25)11-28-13-8-6-12(7-9-13)23(26)27/h3-9H,2,10-11H2,1H3,(H,21,24)
InChIKeyWYEBKQYHYIBKTO-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.45
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-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24982594
3-amino-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylpropanamide
CID 119266607
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 134061563
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
N-(2,6-difluorophenyl)-2-[ethyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 24980070
N-(2,6-difluorophenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 7284421
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide (CID 38563756) is N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide?
The InChIKey is WYEBKQYHYIBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-2-22(10-16(24)21-18-14(19)4-3-5-15(18)20)17(25)11-28-13-8-6-12(7-9-13)23(26)27/h3-9H,2,10-11H2,1H3,(H,21,24).
What are the key properties of N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide?
N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide has a molecular weight of 409.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 38563756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).