(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide

C12H13F3N2O4S — CID 59315508

IUPAC(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c1-11(2,3)22(20)16-7-8-6-9(17(18)19)4-5-10(8)21-12(13,14)15/h4-7H,1-3H3/b16-7+/t22-/m1/s1
InChIKeyJSLLPFUQIOAJBN-QESPPMFYSA-N
MW338.31 g/mol
LogP3.37
Rot. Bonds4

About (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 59315508) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
PubChem CID59315508
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c1-11(2,3)22(20)16-7-8-6-9(17(18)19)4-5-10(8)21-12(13,14)15/h4-7H,1-3H3/b16-7+/t22-/m1/s1
InChIKeyJSLLPFUQIOAJBN-QESPPMFYSA-N
XLogP3.37
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167713078
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 163731077
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
(S)-N-[(5-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150204962
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide (CID 59315508) is (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cc([N+](=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is JSLLPFUQIOAJBN-QESPPMFYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c1-11(2,3)22(20)16-7-8-6-9(17(18)19)4-5-10(8)21-12(13,14)15/h4-7H,1-3H3/b16-7+/t22-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 338.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 59315508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).