3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid

C19H19FN4O4S — CID 175605483

IUPAC3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCNS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3c2ncn3C/C(F)=C/CN)c1
InChIInChI=1S/C19H19FN4O4S/c1-22-29(27,28)15-4-2-3-12(7-15)16-8-13(19(25)26)9-17-18(16)23-11-24(17)10-14(20)5-6-21/h2-5,7-9,11,22H,6,10,21H2,1H3,(H,25,26)/b14-5-
InChIKeyOJHWEBKCKUNKLM-RZNTYIFUSA-N
MW418.45 g/mol
LogP2.12
Rot. Bonds7

About 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid

3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 175605483) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID175605483
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCNS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3c2ncn3C/C(F)=C/CN)c1
InChIInChI=1S/C19H19FN4O4S/c1-22-29(27,28)15-4-2-3-12(7-15)16-8-13(19(25)26)9-17-18(16)23-11-24(17)10-14(20)5-6-21/h2-5,7-9,11,22H,6,10,21H2,1H3,(H,25,26)/b14-5-
InChIKeyOJHWEBKCKUNKLM-RZNTYIFUSA-N
XLogP2.12
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 171773874
3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide
CID 175605453
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887
2-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-3-(3-propan-2-ylsulfonylphenyl)pyrrolo[3,2-b]pyridin-5-yl]propan-2-ol;dihydrochloride
CID 130302753
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate
CID 2607771
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
CID 53228990
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
CID 68961646
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302746
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
(Z)-N-chloro-4-[3-(3-ethylsulfonylphenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340806

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid (CID 175605483) is 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid is CNS(=O)(=O)c1cccc(-c2cc(C(=O)O)cc3c2ncn3C/C(F)=C/CN)c1.
What is the InChIKey of 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OJHWEBKCKUNKLM-RZNTYIFUSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-22-29(27,28)15-4-2-3-12(7-15)16-8-13(19(25)26)9-17-18(16)23-11-24(17)10-14(20)5-6-21/h2-5,7-9,11,22H,6,10,21H2,1H3,(H,25,26)/b14-5-.
What are the key properties of 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid?
3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175605483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).