4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C15H21ClFN5O2S — CID 155556842

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(Cc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C15H20FN5O2S.ClH/c1-20(2)24(22,23)15-5-3-12(4-6-15)9-14-11-21(19-18-14)10-13(16)7-8-17;/h3-7,11H,8-10,17H2,1-2H3;1H/b13-7-;
InChIKeyBUWOYLMMLYDJLI-QCCGTXRUSA-N
MW389.88 g/mol
LogP1.35
Rot. Bonds7

About 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 155556842) has the molecular formula C15H21ClFN5O2S and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID155556842
Molecular FormulaC15H21ClFN5O2S
Molecular Weight389.88 g/mol
Exact Mass389.11
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(Cc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C15H20FN5O2S.ClH/c1-20(2)24(22,23)15-5-3-12(4-6-15)9-14-11-21(19-18-14)10-13(16)7-8-17;/h3-7,11H,8-10,17H2,1-2H3;1H/b13-7-;
InChIKeyBUWOYLMMLYDJLI-QCCGTXRUSA-N
XLogP1.35
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 155556842) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(Cc2cn(C/C(F)=C/CN)nn2)cc1.Cl.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is BUWOYLMMLYDJLI-QCCGTXRUSA-N. The full InChI is InChI=1S/C15H20FN5O2S.ClH/c1-20(2)24(22,23)15-5-3-12(4-6-15)9-14-11-21(19-18-14)10-13(16)7-8-17;/h3-7,11H,8-10,17H2,1-2H3;1H/b13-7-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 155556842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).