N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide

C15H11F3N2O4S — CID 154836083

IUPACN-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
SMILESCONC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4S/c1-24-19-14(21)10-4-2-3-5-12(10)25-13-7-6-9(15(16,17)18)8-11(13)20(22)23/h2-8H,1H3,(H,19,21)
InChIKeyXLSFMZGTYQBCBP-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.06
Rot. Bonds5

About N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide

N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide (PubChem CID 154836083) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
PubChem CID154836083
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC NameN-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
SMILESCONC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O4S/c1-24-19-14(21)10-4-2-3-5-12(10)25-13-7-6-9(15(16,17)18)8-11(13)20(22)23/h2-8H,1H3,(H,19,21)
InChIKeyXLSFMZGTYQBCBP-UHFFFAOYSA-N
XLogP4.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.06
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)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2530631
2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2550770
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 98383336
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 2800843
1-(2-chloro-4-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 2818599
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?
The IUPAC name of N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide (CID 154836083) is N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide.
What is the SMILES notation for N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?
The canonical SMILES for N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide is CONC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?
The InChIKey is XLSFMZGTYQBCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c1-24-19-14(21)10-4-2-3-5-12(10)25-13-7-6-9(15(16,17)18)8-11(13)20(22)23/h2-8H,1H3,(H,19,21).
What are the key properties of N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?
N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide has a molecular weight of 372.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 154836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).