3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide

C10H13FN2O5S2 — CID 115763672

IUPAC3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H13FN2O5S2/c1-7(19(2)16)6-12-20(17,18)9-5-3-4-8(11)10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyJZZAECHHDPIPAR-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.78
Rot. Bonds6

About 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide

3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 115763672) has the molecular formula C10H13FN2O5S2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
PubChem CID115763672
Molecular FormulaC10H13FN2O5S2
Molecular Weight324.36 g/mol
Exact Mass324.02
IUPAC Name3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H13FN2O5S2/c1-7(19(2)16)6-12-20(17,18)9-5-3-4-8(11)10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyJZZAECHHDPIPAR-UHFFFAOYSA-N
XLogP0.78
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.78
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-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763664
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
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
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide (CID 115763672) is 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide is CC(CNS(=O)(=O)c1cccc(F)c1[N+](=O)[O-])S(C)=O.
What is the InChIKey of 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is JZZAECHHDPIPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O5S2/c1-7(19(2)16)6-12-20(17,18)9-5-3-4-8(11)10(9)13(14)15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115763672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).