1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine

C12H13FN2O4S — CID 115969886

IUPAC1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1cc(S(=O)(=O)N2CC=CCC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13FN2O4S/c1-9-7-10(8-11(12(9)13)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-3,7-8H,4-6H2,1H3
InChIKeyUQLLJRHWMMITTC-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 115969886) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID115969886
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCc1cc(S(=O)(=O)N2CC=CCC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13FN2O4S/c1-9-7-10(8-11(12(9)13)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-3,7-8H,4-6H2,1H3
InChIKeyUQLLJRHWMMITTC-UHFFFAOYSA-N
XLogP1.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-one
CID 115421917
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63105522
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine (CID 115969886) is 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine is Cc1cc(S(=O)(=O)N2CC=CCC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is UQLLJRHWMMITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-9-7-10(8-11(12(9)13)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 300.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115969886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).