methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate

C23H25FN4O4S — CID 175605463

IUPACmethyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)c2nc(C)n(CC(F)=CCN)c2c1
InChIInChI=1S/C23H25FN4O4S/c1-14-26-22-20(15-3-7-19(8-4-15)33(30,31)27-18-5-6-18)11-16(23(29)32-2)12-21(22)28(14)13-17(24)9-10-25/h3-4,7-9,11-12,18,27H,5-6,10,13,25H2,1-2H3
InChIKeyBNLUPFQKJROXKZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.05
Rot. Bonds8

About methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate

methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 175605463) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID175605463
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Namemethyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)c2nc(C)n(CC(F)=CCN)c2c1
InChIInChI=1S/C23H25FN4O4S/c1-14-26-22-20(15-3-7-19(8-4-15)33(30,31)27-18-5-6-18)11-16(23(29)32-2)12-21(22)28(14)13-17(24)9-10-25/h3-4,7-9,11-12,18,27H,5-6,10,13,25H2,1-2H3
InChIKeyBNLUPFQKJROXKZ-UHFFFAOYSA-N
XLogP3.05
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

3-[1-(4-amino-2-fluorobut-2-enyl)-2-ethylbenzimidazol-4-yl]-N-cyclopropylbenzenesulfonamide
CID 175605453
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride
CID 137459830
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
methyl 7-(4-fluorophenyl)-3-methyl-2-propan-2-ylbenzimidazole-5-carboxylate
CID 66690413
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
CID 119967795
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 55476079

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate (CID 175605463) is methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)c2nc(C)n(CC(F)=CCN)c2c1.
What is the InChIKey of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is BNLUPFQKJROXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-14-26-22-20(15-3-7-19(8-4-15)33(30,31)27-18-5-6-18)11-16(23(29)32-2)12-21(22)28(14)13-17(24)9-10-25/h3-4,7-9,11-12,18,27H,5-6,10,13,25H2,1-2H3.
What are the key properties of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate?
methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-[4-(cyclopropylsulfamoyl)phenyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175605463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).