4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide

C19H23FN2O5S2 — CID 146317790

IUPAC4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)cc1
InChIInChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)19-7-3-15(4-8-19)13-27-17-5-9-18(10-6-17)28(23,24)14-16(20)11-12-21/h3-11H,12-14,21H2,1-2H3/b16-11-
InChIKeyGLRSSWJHIBNKCV-WJDWOHSUSA-N
MW442.53 g/mol
LogP2.10
Rot. Bonds9

About 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317790) has the molecular formula C19H23FN2O5S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID146317790
Molecular FormulaC19H23FN2O5S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)cc1
InChIInChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)19-7-3-15(4-8-19)13-27-17-5-9-18(10-6-17)28(23,24)14-16(20)11-12-21/h3-11H,12-14,21H2,1-2H3/b16-11-
InChIKeyGLRSSWJHIBNKCV-WJDWOHSUSA-N
XLogP2.10
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide (CID 146317790) is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)cc1.
What is the InChIKey of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GLRSSWJHIBNKCV-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)19-7-3-15(4-8-19)13-27-17-5-9-18(10-6-17)28(23,24)14-16(20)11-12-21/h3-11H,12-14,21H2,1-2H3/b16-11-.
What are the key properties of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 442.53 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).