4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide

C19H23FN2O5S2 — CID 146317798

IUPAC4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(COc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)cc1
InChIInChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)18-8-6-15(7-9-18)13-27-17-4-3-5-19(12-17)28(23,24)14-16(20)10-11-21/h3-10,12H,11,13-14,21H2,1-2H3/b16-10-
InChIKeyNFVVJDQYRFBWPQ-YBEGLDIGSA-N
MW442.53 g/mol
LogP2.10
Rot. Bonds9

About 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide

4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317798) has the molecular formula C19H23FN2O5S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID146317798
Molecular FormulaC19H23FN2O5S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(COc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)cc1
InChIInChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)18-8-6-15(7-9-18)13-27-17-4-3-5-19(12-17)28(23,24)14-16(20)10-11-21/h3-10,12H,11,13-14,21H2,1-2H3/b16-10-
InChIKeyNFVVJDQYRFBWPQ-YBEGLDIGSA-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

Analyze 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-(2-methylphenoxy)ethyl]-4-(methylthio)benzenesulfonamide
CID 2195327
4-ethoxy-N-(2-(thiophen-2-yl)-2-tosylethyl)benzenesulfonamide
CID 16032980
(E)-3-fluoro-2-((4-((((1r,4r)-4-methoxycyclohexyl)methyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156362785
3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2266609
N-{2-[(4-methylphenyl)thio]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2951388
2-(3-(Cyclohexylmethoxy)phenylsulfinyl)ethanamine
CID 25256103
2-(3-(Cyclohexylmethoxy)phenylsulfonyl)ethanamine
CID 25256104
4-ethyl-N-(2-(4-fluorophenoxy)ethyl)benzenesulfonamide
CID 2229969
4-(2-(3-(4-Fluorophenoxy)propylsulfonamido)ethyl)benzenesulfonamide
CID 16884394
N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}-4-methoxybenzenesulfonamide
CID 1487512
(Z)-4-((2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N,N-dimethylbenzenesulfonamide
CID 146317700
(Z)-3-(2-(4-amino-2-fluorobut-2-enylsulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317704

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide (CID 146317798) is 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(COc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)cc1.
What is the InChIKey of 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NFVVJDQYRFBWPQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H23FN2O5S2/c1-22(2)29(25,26)18-8-6-15(7-9-18)13-27-17-4-3-5-19(12-17)28(23,24)14-16(20)10-11-21/h3-10,12H,11,13-14,21H2,1-2H3/b16-10-.
What are the key properties of 4-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[3-[(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-[[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).