3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide

C22H25FN4O2S — CID 175605453

IUPAC3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide
SMILESCCc1nc2c(-c3cccc(S(=O)(=O)NC4CC4)c3)cccc2n1CC(F)=CCN
InChIInChI=1S/C22H25FN4O2S/c1-2-21-25-22-19(7-4-8-20(22)27(21)14-16(23)11-12-24)15-5-3-6-18(13-15)30(28,29)26-17-9-10-17/h3-8,11,13,17,26H,2,9-10,12,14,24H2,1H3
InChIKeyQPIGILZBMYBNGE-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.52
Rot. Bonds8

About 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide

3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide (PubChem CID 175605453) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide
PubChem CID175605453
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide
SMILESCCc1nc2c(-c3cccc(S(=O)(=O)NC4CC4)c3)cccc2n1CC(F)=CCN
InChIInChI=1S/C22H25FN4O2S/c1-2-21-25-22-19(7-4-8-20(22)27(21)14-16(23)11-12-24)15-5-3-6-18(13-15)30(28,29)26-17-9-10-17/h3-8,11,13,17,26H,2,9-10,12,14,24H2,1H3
InChIKeyQPIGILZBMYBNGE-UHFFFAOYSA-N
XLogP3.52
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate
CID 175605463
3-[(Z)-4-amino-2-fluorobut-2-enyl]-7-[3-(methylsulfamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 175605483
3-(6-amino-3-methyl-2-pyridinyl)-N-cyclopropylbenzenesulfonamide
CID 140766860
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
N-cyclopropyl-3-(2-propan-2-yl-3-pyridinyl)benzenesulfonamide
CID 135215672
N-cyclopropyl-3-ethylbenzenesulfonamide
CID 70914015
3-amino-4-ethyl-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 43257259
N-[3-(cyclopropylsulfamoyl)phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25442102
3-(2-amino-1,3-thiazol-4-yl)-N-cyclopropylbenzenesulfonamide
CID 39404850
N-cyclopropyl-3-ethylimidazo[1,5-a]pyridine-1-sulfonamide
CID 112552337
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide (CID 175605453) is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide is CCc1nc2c(-c3cccc(S(=O)(=O)NC4CC4)c3)cccc2n1CC(F)=CCN.
What is the InChIKey of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is QPIGILZBMYBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-2-21-25-22-19(7-4-8-20(22)27(21)14-16(23)11-12-24)15-5-3-6-18(13-15)30(28,29)26-17-9-10-17/h3-8,11,13,17,26H,2,9-10,12,14,24H2,1H3.
What are the key properties of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide?
3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 428.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 175605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).