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

C12H13FN2O4S — CID 114408746

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C12H13FN2O4S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15(16)17)11(13)8-10/h2-4,8H,5-7H2,1H3
InChIKeySRFYGXJDHHGFCC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.07
Rot. Bonds3

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

1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine (PubChem CID 114408746) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
PubChem CID114408746
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C12H13FN2O4S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15(16)17)11(13)8-10/h2-4,8H,5-7H2,1H3
InChIKeySRFYGXJDHHGFCC-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767003
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
1-(3-fluoro-4-nitrophenyl)sulfonylimidazolidin-2-one
CID 82844512

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine (CID 114408746) is 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine is CC1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is SRFYGXJDHHGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15(16)17)11(13)8-10/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 300.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114408746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).