(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide

C13H17FN2O3S — CID 123291135

IUPAC(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN2O3S/c1-5-12(15-20(19)13(2,3)4)10-8-9(16(17)18)6-7-11(10)14/h6-8H,5H2,1-4H3/t20-/m1/s1
InChIKeyGEAVQXNPNIHLQT-HXUWFJFHSA-N
MW300.36 g/mol
LogP3.40
Rot. Bonds4

About (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 123291135) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
PubChem CID123291135
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCCC(=N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN2O3S/c1-5-12(15-20(19)13(2,3)4)10-8-9(16(17)18)6-7-11(10)14/h6-8H,5H2,1-4H3/t20-/m1/s1
InChIKeyGEAVQXNPNIHLQT-HXUWFJFHSA-N
XLogP3.40
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
N-[1-(3-cyano-2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 167473365
(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123956228
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
2-fluoro-5-nitrobenzenecarbothioyl chloride
CID 135379049
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
butylastatine;(NE)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]thiohydroxylamine
CID 144677804
(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one
CID 139227167
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide (CID 123291135) is (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide is CCC(=N[S@](=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is GEAVQXNPNIHLQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-5-12(15-20(19)13(2,3)4)10-8-9(16(17)18)6-7-11(10)14/h6-8H,5H2,1-4H3/t20-/m1/s1.
What are the key properties of (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide?
(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 300.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123291135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).