4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H15FN2O5S — CID 115421786

IUPAC4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCO2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H15FN2O5S/c1-8-5-10(6-11(12(8)13)15(16)17)21(18,19)14-7-9-3-2-4-20-9/h5-6,9,14H,2-4,7H2,1H3
InChIKeyYJTWFLKYRWUYKF-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.50
Rot. Bonds5

About 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 115421786) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID115421786
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCO2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H15FN2O5S/c1-8-5-10(6-11(12(8)13)15(16)17)21(18,19)14-7-9-3-2-4-20-9/h5-6,9,14H,2-4,7H2,1H3
InChIKeyYJTWFLKYRWUYKF-UHFFFAOYSA-N
XLogP1.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.50
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

4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099
5-hydrazinyl-4-nitro-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80741793

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 115421786) is 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCCO2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is YJTWFLKYRWUYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-8-5-10(6-11(12(8)13)15(16)17)21(18,19)14-7-9-3-2-4-20-9/h5-6,9,14H,2-4,7H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115421786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).