[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate

C23H26FN3O4S — CID 55533205

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCCn1c(COC(=O)C2(c3ccc(F)cc3)CCC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H26FN3O4S/c1-4-27-20-11-10-18(32(29,30)26(2)3)14-19(20)25-21(27)15-31-22(28)23(12-5-13-23)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFSZQRJCAEFPATD-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.61
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 55533205) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID55533205
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCCn1c(COC(=O)C2(c3ccc(F)cc3)CCC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H26FN3O4S/c1-4-27-20-11-10-18(32(29,30)26(2)3)14-19(20)25-21(27)15-31-22(28)23(12-5-13-23)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFSZQRJCAEFPATD-UHFFFAOYSA-N
XLogP3.61
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate (CID 55533205) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate is CCn1c(COC(=O)C2(c3ccc(F)cc3)CCC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is FSZQRJCAEFPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-27-20-11-10-18(32(29,30)26(2)3)14-19(20)25-21(27)15-31-22(28)23(12-5-13-23)16-6-8-17(24)9-7-16/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).