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

C18H21FN2O5S2 — CID 146317714

IUPAC4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)cc1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)17-8-6-15(7-9-17)26-16-4-3-5-18(12-16)27(22,23)13-14(19)10-11-20/h3-10,12H,11,13,20H2,1-2H3/b14-10-
InChIKeyIFBZVVLYKHHEPP-UVTDQMKNSA-N
MW428.51 g/mol
LogP2.32
Rot. Bonds8

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

4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317714) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID146317714
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Oc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)cc1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)17-8-6-15(7-9-17)26-16-4-3-5-18(12-16)27(22,23)13-14(19)10-11-20/h3-10,12H,11,13,20H2,1-2H3/b14-10-
InChIKeyIFBZVVLYKHHEPP-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (CID 146317714) is 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Oc2cccc(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]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IFBZVVLYKHHEPP-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)17-8-6-15(7-9-17)26-16-4-3-5-18(12-16)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 4-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
4-[3-[(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-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).