4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide

C11H15FN2O5S — CID 115421893

IUPAC4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)CO)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H15FN2O5S/c1-7-4-8(5-9(10(7)12)14(16)17)20(18,19)13-11(2,3)6-15/h4-5,13,15H,6H2,1-3H3
InChIKeyKWAHVQUASCSRLH-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.09
Rot. Bonds5

About 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide

4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421893) has the molecular formula C11H15FN2O5S and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421893
Molecular FormulaC11H15FN2O5S
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)CO)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H15FN2O5S/c1-7-4-8(5-9(10(7)12)14(16)17)20(18,19)13-11(2,3)6-15/h4-5,13,15H,6H2,1-3H3
InChIKeyKWAHVQUASCSRLH-UHFFFAOYSA-N
XLogP1.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide (CID 115421893) is 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(C)CO)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KWAHVQUASCSRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-7-4-8(5-9(10(7)12)14(16)17)20(18,19)13-11(2,3)6-15/h4-5,13,15H,6H2,1-3H3.
What are the key properties of 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide?
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).