3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H15FN2O5S — CID 82846972

IUPAC3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H15FN2O5S/c1-14(8-9-3-2-6-20-9)21(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDPFDISJTPPHFJA-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.53
Rot. Bonds5

About 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 82846972) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID82846972
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H15FN2O5S/c1-14(8-9-3-2-6-20-9)21(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDPFDISJTPPHFJA-UHFFFAOYSA-N
XLogP1.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
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-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825297
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 82846972) is 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is DPFDISJTPPHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-14(8-9-3-2-6-20-9)21(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82846972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).