(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C13H17FN2O4S — CID 89211362

IUPAC(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(F)c(/C(C)=N/[S@](=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4S/c1-8(15-21(19)13(2,3)4)9-6-11(16(17)18)12(20-5)7-10(9)14/h6-7H,1-5H3/b15-8+/t21-/m1/s1
InChIKeyBHZXRLZINJMMFR-JTVVXKTLSA-N
MW316.35 g/mol
LogP3.01
Rot. Bonds4

About (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 89211362) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID89211362
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(F)c(/C(C)=N/[S@](=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4S/c1-8(15-21(19)13(2,3)4)9-6-11(16(17)18)12(20-5)7-10(9)14/h6-7H,1-5H3/b15-8+/t21-/m1/s1
InChIKeyBHZXRLZINJMMFR-JTVVXKTLSA-N
XLogP3.01
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.01
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'}

Analyze (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642
(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123956228
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(R)-N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 165030211
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
CID 123755024
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 155265401
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
(NE,S)-2-methyl-N-[1-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
CID 51063977

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 89211362) is (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is COc1cc(F)c(/C(C)=N/[S@](=O)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BHZXRLZINJMMFR-JTVVXKTLSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-8(15-21(19)13(2,3)4)9-6-11(16(17)18)12(20-5)7-10(9)14/h6-7H,1-5H3/b15-8+/t21-/m1/s1.
What are the key properties of (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 316.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 89211362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).