N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

C12H17FN2O4S — CID 115421914

IUPACN-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O4S/c1-8-5-9(6-10(11(8)13)15(16)17)20(18,19)14-7-12(2,3)4/h5-6,14H,7H2,1-4H3
InChIKeyWXPMLTVZOFNTMP-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.37
Rot. Bonds4

About N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421914) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421914
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC NameN-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O4S/c1-8-5-9(6-10(11(8)13)15(16)17)20(18,19)14-7-12(2,3)4/h5-6,14H,7H2,1-4H3
InChIKeyWXPMLTVZOFNTMP-UHFFFAOYSA-N
XLogP2.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (CID 115421914) is N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(C)C)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is WXPMLTVZOFNTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-8-5-9(6-10(11(8)13)15(16)17)20(18,19)14-7-12(2,3)4/h5-6,14H,7H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).