4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C17H15F2N3O4S — CID 51150331

IUPAC4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O4S/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-15-5-2-10(17(20)24)6-14(15)22(25)26/h2-7,9H,8H2,1H3,(H2,20,24)(H,21,23)
InChIKeyFCUKUEDZFMLEMQ-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.94
Rot. Bonds7

About 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 51150331) has the molecular formula C17H15F2N3O4S and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID51150331
Molecular FormulaC17H15F2N3O4S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O4S/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-15-5-2-10(17(20)24)6-14(15)22(25)26/h2-7,9H,8H2,1H3,(H2,20,24)(H,21,23)
InChIKeyFCUKUEDZFMLEMQ-UHFFFAOYSA-N
XLogP2.94
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 86948999
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 119212178
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 51150331) is 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1F.
What is the InChIKey of 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is FCUKUEDZFMLEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4S/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-15-5-2-10(17(20)24)6-14(15)22(25)26/h2-7,9H,8H2,1H3,(H2,20,24)(H,21,23).
What are the key properties of 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 395.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 51150331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).