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

C18H21FN2O5S2 — CID 146317704

IUPAC3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)c1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-7-5-6-15(12-16)26-17-8-3-4-9-18(17)27(22,23)13-14(19)10-11-20/h3-10,12H,11,13,20H2,1-2H3/b14-10-
InChIKeyYQDVXBLYMBHZFN-UVTDQMKNSA-N
MW428.51 g/mol
LogP2.32
Rot. Bonds8

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

3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317704) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID146317704
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)c1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-7-5-6-15(12-16)26-17-8-3-4-9-18(17)27(22,23)13-14(19)10-11-20/h3-10,12H,11,13,20H2,1-2H3/b14-10-
InChIKeyYQDVXBLYMBHZFN-UVTDQMKNSA-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

4-ethoxy-N-[2-(phenylthio)ethyl]benzenesulfonamide
CID 2197793
4-[2-(benzenesulfonyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
CID 12660386
(Z)-4-((2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N,N-dimethylbenzenesulfonamide
CID 146317700
(Z)-4-(3-(4-amino-2-fluorobut-2-enylsulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317714
(Z)-3-(3-(4-amino-2-fluorobut-2-enylsulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317768
(Z)-4-(2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)-N,N-dimethylbenzenesulfonamide
CID 146317774
(Z)-4-((2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N,N-diisopropylbenzenesulfonamide
CID 146317780
(Z)-4-((4-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N,N-dimethylbenzenesulfonamide
CID 146317790
(Z)-4-((2-(benzyloxy)phenyl)sulfonyl)-3-fluorobut-2-en-1-amine
CID 146317796
(Z)-4-((3-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N,N-dimethylbenzenesulfonamide
CID 146317798
(Z)-4-((2-((4-amino-2-fluorobut-2-en-1-yl)sulfonyl)phenoxy)methyl)-N-isopropylbenzenesulfonamide
CID 146317806
(Z)-3-fluoro-4-(2-methoxyphenylsulfonyl)but-2-en-1-amine
CID 146317811

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (CID 146317704) is 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)c1.
What is the InChIKey of 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YQDVXBLYMBHZFN-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)16-7-5-6-15(12-16)26-17-8-3-4-9-18(17)27(22,23)13-14(19)10-11-20/h3-10,12H,11,13,20H2,1-2H3/b14-10-.
What are the key properties of 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
3-[2-[(Z)-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 3-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).