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

C18H21FN2O5S2 — CID 146317768

IUPAC3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)c1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)18-8-4-6-16(12-18)26-15-5-3-7-17(11-15)27(22,23)13-14(19)9-10-20/h3-9,11-12H,10,13,20H2,1-2H3/b14-9-
InChIKeyXPDDTRMHIYSLIB-ZROIWOOFSA-N
MW428.51 g/mol
LogP2.32
Rot. Bonds8

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

3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 146317768) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID146317768
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)c1
InChIInChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)18-8-4-6-16(12-18)26-15-5-3-7-17(11-15)27(22,23)13-14(19)9-10-20/h3-9,11-12H,10,13,20H2,1-2H3/b14-9-
InChIKeyXPDDTRMHIYSLIB-ZROIWOOFSA-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 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide (CID 146317768) is 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)C/C(F)=C/CN)c2)c1.
What is the InChIKey of 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XPDDTRMHIYSLIB-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-21(2)28(24,25)18-8-4-6-16(12-18)26-15-5-3-7-17(11-15)27(22,23)13-14(19)9-10-20/h3-9,11-12H,10,13,20H2,1-2H3/b14-9-.
What are the key properties of 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide?
3-[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 3-[3-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146317768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).