3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide

C10H13FN2O6S2 — CID 115770384

IUPAC3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O6S2/c1-7(6-20(2,16)17)12-21(18,19)9-5-3-4-8(11)10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyMCOZJSAUJJYSQD-UHFFFAOYSA-N
MW340.35 g/mol
LogP0.45
Rot. Bonds6

About 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide

3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115770384) has the molecular formula C10H13FN2O6S2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115770384
Molecular FormulaC10H13FN2O6S2
Molecular Weight340.35 g/mol
Exact Mass340.02
IUPAC Name3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O6S2/c1-7(6-20(2,16)17)12-21(18,19)9-5-3-4-8(11)10(9)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyMCOZJSAUJJYSQD-UHFFFAOYSA-N
XLogP0.45
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
3-fluoro-2-nitro-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 115992211
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
3-amino-N-(1-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 112675246

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide (CID 115770384) is 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide is CC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is MCOZJSAUJJYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O6S2/c1-7(6-20(2,16)17)12-21(18,19)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-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 340.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115770384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).