3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide

C11H15FN2O4S2 — CID 115624248

IUPAC3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S2/c1-8(7-19-2)6-13-20(17,18)10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDSWVCABJTFNIHC-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.01
Rot. Bonds7

About 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide

3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 115624248) has the molecular formula C11H15FN2O4S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
PubChem CID115624248
Molecular FormulaC11H15FN2O4S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Name3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4S2/c1-8(7-19-2)6-13-20(17,18)10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyDSWVCABJTFNIHC-UHFFFAOYSA-N
XLogP2.01
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide (CID 115624248) is 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide is CSCC(C)CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is DSWVCABJTFNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S2/c1-8(7-19-2)6-13-20(17,18)10-5-3-4-9(12)11(10)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115624248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).