5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

C13H15F3N2O4S — CID 86929022

IUPAC5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCCOCC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c1-23-9-3-4-11(18(20)21)10(7-9)12(19)17-5-2-6-22-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,19)
InChIKeyYWNZLDCJXHSLFS-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.02
Rot. Bonds8

About 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide

5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (PubChem CID 86929022) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
PubChem CID86929022
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCCOCC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c1-23-9-3-4-11(18(20)21)10(7-9)12(19)17-5-2-6-22-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,19)
InChIKeyYWNZLDCJXHSLFS-UHFFFAOYSA-N
XLogP3.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
CID 106305762
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide (CID 86929022) is 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCCCOCC(F)(F)F)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
The InChIKey is YWNZLDCJXHSLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-23-9-3-4-11(18(20)21)10(7-9)12(19)17-5-2-6-22-8-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,19).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide?
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide has a molecular weight of 352.33 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide is sourced from PubChem (CID 86929022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).