4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

C11H13FN2O4S — CID 113465539

IUPAC4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h2-3,5-6,8,13H,4,7H2,1H3/b3-2+
InChIKeyKJAIMIYNPWRWGX-NSCUHMNNSA-N
MW288.30 g/mol
LogP1.98
Rot. Bonds6

About 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 113465539) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID113465539
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h2-3,5-6,8,13H,4,7H2,1H3/b3-2+
InChIKeyKJAIMIYNPWRWGX-NSCUHMNNSA-N
XLogP1.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465537
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138
3,5-difluoro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628668
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 113465539) is 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is KJAIMIYNPWRWGX-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h2-3,5-6,8,13H,4,7H2,1H3/b3-2+.
What are the key properties of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 113465539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).