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

C18H21FN2O5S2 — CID 146317776

IUPAC4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)CC(F)=CCN)cc1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-9-7-15(8-10-16)26-17-5-3-4-6-18(17)27(22,23)13-14(19)11-12-20/h3-11H,12-13,20H2,1-2H3
InChIKeyIMKWWKIRWUWBKU-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.32
Rot. Bonds8

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

4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317776) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID146317776
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)CC(F)=CCN)cc1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-9-7-15(8-10-16)26-17-5-3-4-6-18(17)27(22,23)13-14(19)11-12-20/h3-11H,12-13,20H2,1-2H3
InChIKeyIMKWWKIRWUWBKU-UHFFFAOYSA-N
XLogP2.32
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(Z)-3-fluoro-4-(2-methoxyphenyl)sulfonylbut-2-en-1-amine;hydrochloride
CID 146317810
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146317789
3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 175112483
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
CID 130335655
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
1-ethylsulfonyl-2-phenoxybenzene
CID 122651417
4-(4-aminophenoxy)-N,N-dimethylbenzenesulfonamide
CID 12943036
4-[3-(4-fluorophenoxy)phenoxy]-N,N-dimethylbenzenesulfonamide
CID 141362712
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
(Z)-3-fluoro-4-[4-(methylideneamino)phenyl]sulfonylbut-2-en-1-amine
CID 153398864
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (CID 146317776) is 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)CC(F)=CCN)cc1.
What is the InChIKey of 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IMKWWKIRWUWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-9-7-15(8-10-16)26-17-5-3-4-6-18(17)27(22,23)13-14(19)11-12-20/h3-11H,12-13,20H2,1-2H3.
What are the key properties of 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2-fluorobut-2-enyl)sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).