3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C20H21ClFN5O2S — CID 171773874

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(C#N)cc3c2ncn3C/C(F)=C/CN)c1.Cl
InChIInChI=1S/C20H20FN5O2S.ClH/c1-25(2)29(27,28)17-5-3-4-15(10-17)18-8-14(11-23)9-19-20(18)24-13-26(19)12-16(21)6-7-22;/h3-6,8-10,13H,7,12,22H2,1-2H3;1H/b16-6-;
InChIKeyKPDGDEIKPAYLHN-NKBLJONXSA-N
MW449.94 g/mol
LogP3.06
Rot. Bonds6

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 171773874) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID171773874
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(C#N)cc3c2ncn3C/C(F)=C/CN)c1.Cl
InChIInChI=1S/C20H20FN5O2S.ClH/c1-25(2)29(27,28)17-5-3-4-15(10-17)18-8-14(11-23)9-19-20(18)24-13-26(19)12-16(21)6-7-22;/h3-6,8-10,13H,7,12,22H2,1-2H3;1H/b16-6-;
InChIKeyKPDGDEIKPAYLHN-NKBLJONXSA-N
XLogP3.06
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 171773874) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is CN(C)S(=O)(=O)c1cccc(-c2cc(C#N)cc3c2ncn3C/C(F)=C/CN)c1.Cl.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is KPDGDEIKPAYLHN-NKBLJONXSA-N. The full InChI is InChI=1S/C20H20FN5O2S.ClH/c1-25(2)29(27,28)17-5-3-4-15(10-17)18-8-14(11-23)9-19-20(18)24-13-26(19)12-16(21)6-7-22;/h3-6,8-10,13H,7,12,22H2,1-2H3;1H/b16-6-;.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 449.94 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 171773874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).