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

C18H21FN2O5S2 — CID 146317774

IUPAC4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)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/b14-11-
InChIKeyIMKWWKIRWUWBKU-KAMYIIQDSA-N
MW428.51 g/mol
LogP2.32
Rot. Bonds8

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

4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317774) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID146317774
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)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/b14-11-
InChIKeyIMKWWKIRWUWBKU-KAMYIIQDSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (CID 146317774) is 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Oc2ccccc2S(=O)(=O)C/C(F)=C/CN)cc1.
What is the InChIKey of 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IMKWWKIRWUWBKU-KAMYIIQDSA-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/b14-11-.
What are the key properties of 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
4-[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 4-[2-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).