N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

C13H14FN3O3S — CID 167473365

IUPACN-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C#N)c1F
InChIInChI=1S/C13H14FN3O3S/c1-8(16-21(20)13(2,3)4)11-6-10(17(18)19)5-9(7-15)12(11)14/h5-6H,1-4H3
InChIKeyPRCWYLBBNHYOGA-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.88
Rot. Bonds3

About N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide

N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167473365) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID167473365
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC NameN-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C#N)c1F
InChIInChI=1S/C13H14FN3O3S/c1-8(16-21(20)13(2,3)4)11-6-10(17(18)19)5-9(7-15)12(11)14/h5-6H,1-4H3
InChIKeyPRCWYLBBNHYOGA-UHFFFAOYSA-N
XLogP2.88
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.88
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,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
(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 123291135
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
3-acetyl-5-nitro-2-(trifluoromethyl)benzonitrile
CID 171031506
N-[1-(4-cyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 72956691
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
CID 123755024
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide (CID 167473365) is N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C#N)c1F.
What is the InChIKey of N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PRCWYLBBNHYOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-8(16-21(20)13(2,3)4)11-6-10(17(18)19)5-9(7-15)12(11)14/h5-6H,1-4H3.
What are the key properties of N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide?
N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 311.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167473365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).