3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide

C11H11FN4O4S — CID 82847129

IUPAC3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11FN4O4S/c1-15-5-4-13-11(15)7-14-21(19,20)8-2-3-10(16(17)18)9(12)6-8/h2-6,14H,7H2,1H3
InChIKeyCIUCTJRPUIGTPY-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.95
Rot. Bonds5

About 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide

3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 82847129) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID82847129
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11FN4O4S/c1-15-5-4-13-11(15)7-14-21(19,20)8-2-3-10(16(17)18)9(12)6-8/h2-6,14H,7H2,1H3
InChIKeyCIUCTJRPUIGTPY-UHFFFAOYSA-N
XLogP0.95
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
4-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 110440947
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
6-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-sulfonamide
CID 55171581
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
6-(ethylamino)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-sulfonamide
CID 63296118
4-[2-(methylamino)ethyl]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 106062575
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
1-methyl-5-(methylaminomethyl)-N-[(1-methylimidazol-2-yl)methyl]pyrrole-3-sulfonamide
CID 106062551

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide (CID 82847129) is 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide is Cn1ccnc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is CIUCTJRPUIGTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-15-5-4-13-11(15)7-14-21(19,20)8-2-3-10(16(17)18)9(12)6-8/h2-6,14H,7H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide?
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).