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

C15H22ClFN6O2S — CID 155531889

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(NCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C15H21FN6O2S.ClH/c1-21(2)25(23,24)15-5-3-13(4-6-15)18-9-14-11-22(20-19-14)10-12(16)7-8-17;/h3-7,11,18H,8-10,17H2,1-2H3;1H/b12-7-;
InChIKeyDHTOGTRSFXLNAY-OZLKFZLXSA-N
MW404.90 g/mol
LogP1.37
Rot. Bonds8

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

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 155531889) has the molecular formula C15H22ClFN6O2S and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID155531889
Molecular FormulaC15H22ClFN6O2S
Molecular Weight404.90 g/mol
Exact Mass404.12
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(NCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIInChI=1S/C15H21FN6O2S.ClH/c1-21(2)25(23,24)15-5-3-13(4-6-15)18-9-14-11-22(20-19-14)10-12(16)7-8-17;/h3-7,11,18H,8-10,17H2,1-2H3;1H/b12-7-;
InChIKeyDHTOGTRSFXLNAY-OZLKFZLXSA-N
XLogP1.37
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 155531889) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(NCc2cn(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]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is DHTOGTRSFXLNAY-OZLKFZLXSA-N. The full InChI is InChI=1S/C15H21FN6O2S.ClH/c1-21(2)25(23,24)15-5-3-13(4-6-15)18-9-14-11-22(20-19-14)10-12(16)7-8-17;/h3-7,11,18H,8-10,17H2,1-2H3;1H/b12-7-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methylamino]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 155531889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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