2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C10H10F3N3O3S — CID 103732898

IUPAC2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1c(C(=O)NCCSC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O3S/c11-10(12,13)20-5-4-15-9(17)6-2-1-3-7(8(6)14)16(18)19/h1-3H,4-5,14H2,(H,15,17)
InChIKeyYYNSXPCGDFFQED-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.16
Rot. Bonds5

About 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 103732898) has the molecular formula C10H10F3N3O3S and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID103732898
Molecular FormulaC10H10F3N3O3S
Molecular Weight309.27 g/mol
Exact Mass309.04
IUPAC Name2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1c(C(=O)NCCSC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O3S/c11-10(12,13)20-5-4-15-9(17)6-2-1-3-7(8(6)14)16(18)19/h1-3H,4-5,14H2,(H,15,17)
InChIKeyYYNSXPCGDFFQED-UHFFFAOYSA-N
XLogP2.16
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432962
2-amino-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 112699109
2-amino-3-nitro-N-octylbenzamide
CID 115936915
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-nitrobenzamide
CID 103767889
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
CID 115729440
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432496
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 103732898) is 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is Nc1c(C(=O)NCCSC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is YYNSXPCGDFFQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3S/c11-10(12,13)20-5-4-15-9(17)6-2-1-3-7(8(6)14)16(18)19/h1-3H,4-5,14H2,(H,15,17).
What are the key properties of 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 309.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103732898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).