4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride

C15H20Cl2FN5O3S — CID 155545992

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)c(Cl)c1.Cl
InChIInChI=1S/C15H19ClFN5O3S.ClH/c1-21(2)26(23,24)13-3-4-15(14(16)7-13)25-10-12-9-22(20-19-12)8-11(17)5-6-18;/h3-5,7,9H,6,8,10,18H2,1-2H3;1H/b11-5-;
InChIKeyBIECCUKODUFHPG-JIBDQCPFSA-N
MW440.33 g/mol
LogP1.99
Rot. Bonds8

About 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 155545992) has the molecular formula C15H20Cl2FN5O3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID155545992
Molecular FormulaC15H20Cl2FN5O3S
Molecular Weight440.33 g/mol
Exact Mass439.06
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)c(Cl)c1.Cl
InChIInChI=1S/C15H19ClFN5O3S.ClH/c1-21(2)26(23,24)13-3-4-15(14(16)7-13)25-10-12-9-22(20-19-12)8-11(17)5-6-18;/h3-5,7,9H,6,8,10,18H2,1-2H3;1H/b11-5-;
InChIKeyBIECCUKODUFHPG-JIBDQCPFSA-N
XLogP1.99
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
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]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 155545992) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)c(Cl)c1.Cl.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is BIECCUKODUFHPG-JIBDQCPFSA-N. The full InChI is InChI=1S/C15H19ClFN5O3S.ClH/c1-21(2)26(23,24)13-3-4-15(14(16)7-13)25-10-12-9-22(20-19-12)8-11(17)5-6-18;/h3-5,7,9H,6,8,10,18H2,1-2H3;1H/b11-5-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 440.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 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]methoxy]-3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 155545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).