5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide

C12H16FNO2S — CID 115628679

IUPAC5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H16FNO2S/c1-3-4-5-8-14-17(15,16)12-9-11(13)7-6-10(12)2/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+
InChIKeyKEZWBIHBXVGXPL-ONEGZZNKSA-N
MW257.33 g/mol
LogP2.38
Rot. Bonds5

About 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide

5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 115628679) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID115628679
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H16FNO2S/c1-3-4-5-8-14-17(15,16)12-9-11(13)7-6-10(12)2/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+
InChIKeyKEZWBIHBXVGXPL-ONEGZZNKSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
3,5-difluoro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628668
2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465537
N-[2-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 3865899
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 113255940
4-[(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76953333
2-N-[(E)-pent-3-enyl]benzene-1,2-disulfonamide
CID 113465908
5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
CID 3682827
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
5-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 39622537

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 115628679) is 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is KEZWBIHBXVGXPL-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-3-4-5-8-14-17(15,16)12-9-11(13)7-6-10(12)2/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+.
What are the key properties of 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 257.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 115628679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).