4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one

C11H12FN3O5S — CID 82847301

IUPAC4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1=O
InChIInChI=1S/C11H12FN3O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyGZOHWJAKLSRBBL-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.20
Rot. Bonds3

About 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one

4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one (PubChem CID 82847301) has the molecular formula C11H12FN3O5S and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
PubChem CID82847301
Molecular FormulaC11H12FN3O5S
Molecular Weight317.30 g/mol
Exact Mass317.05
IUPAC Name4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1=O
InChIInChI=1S/C11H12FN3O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyGZOHWJAKLSRBBL-UHFFFAOYSA-N
XLogP0.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.20
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-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 106833379
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(3-fluoro-4-nitrophenyl)sulfonylimidazolidin-2-one
CID 82844512
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659665

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The IUPAC name of 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one (CID 82847301) is 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one is CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CC1=O.
What is the InChIKey of 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The InChIKey is GZOHWJAKLSRBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one has a molecular weight of 317.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one is sourced from PubChem (CID 82847301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).