N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane

C13H21FN2O3S — CID 178151994

IUPACN-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane
SMILESCC.Cc1cc(F)c(S(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S.C2H6/c1-7-5-8(12)10(6-9(7)14(15)16)18(17)13-11(2,3)4;1-2/h5-6,13H,1-4H3;1-2H3
InChIKeyXEZJKVZSFZCHKC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.48
Rot. Bonds3

About N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane

N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane (PubChem CID 178151994) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane.

Molecular Properties

Compound NameN-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane
PubChem CID178151994
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC NameN-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane
SMILESCC.Cc1cc(F)c(S(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3S.C2H6/c1-7-5-8(12)10(6-9(7)14(15)16)18(17)13-11(2,3)4;1-2/h5-6,13H,1-4H3;1-2H3
InChIKeyXEZJKVZSFZCHKC-UHFFFAOYSA-N
XLogP3.48
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
CID 165455247
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane?
The IUPAC name of N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane (CID 178151994) is N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane.
What is the SMILES notation for N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane?
The canonical SMILES for N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane is CC.Cc1cc(F)c(S(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane?
The InChIKey is XEZJKVZSFZCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S.C2H6/c1-7-5-8(12)10(6-9(7)14(15)16)18(17)13-11(2,3)4;1-2/h5-6,13H,1-4H3;1-2H3.
What are the key properties of N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane?
N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane has a molecular weight of 304.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane is sourced from PubChem (CID 178151994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).