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

C12H16FNO4S2 — CID 113465537

IUPAC2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO4S2/c1-3-4-5-8-14-20(17,18)12-9-10(19(2,15)16)6-7-11(12)13/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+
InChIKeyUDWMRAQSPONHOR-ONEGZZNKSA-N
MW321.40 g/mol
LogP1.47
Rot. Bonds6

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

2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 113465537) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID113465537
Molecular FormulaC12H16FNO4S2
Molecular Weight321.40 g/mol
Exact Mass321.05
IUPAC Name2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H16FNO4S2/c1-3-4-5-8-14-20(17,18)12-9-10(19(2,15)16)6-7-11(12)13/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+
InChIKeyUDWMRAQSPONHOR-ONEGZZNKSA-N
XLogP1.47
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.47
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'}

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Related Compounds

2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
N-(2-ethoxyethyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43591361
3,5-difluoro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628668
5-fluoro-2-methyl-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628679
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 104760016
N-(2,3-dihydroxypropyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66177540
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
4-amino-3-bromo-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465284
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 113465537) is 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is UDWMRAQSPONHOR-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-3-4-5-8-14-20(17,18)12-9-10(19(2,15)16)6-7-11(12)13/h3-4,6-7,9,14H,5,8H2,1-2H3/b4-3+.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide?
2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 321.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 113465537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).