6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

C22H19F2N3O4S — CID 145301717

IUPAC6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCS(=O)(=O)CC1=CC2=CC=CC=C(C2)N=C1c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(28,29)12-14-8-13-6-4-5-7-15(9-13)25-20(14)21-26-16-10-18-19(11-17(16)27(21)2)31-22(23,24)30-18/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyWPLJKVHWAIRCBD-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.83
Rot. Bonds4

About 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 145301717) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID145301717
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCS(=O)(=O)CC1=CC2=CC=CC=C(C2)N=C1c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(28,29)12-14-8-13-6-4-5-7-15(9-13)25-20(14)21-26-16-10-18-19(11-17(16)27(21)2)31-22(23,24)30-18/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyWPLJKVHWAIRCBD-UHFFFAOYSA-N
XLogP3.83
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (CID 145301717) is 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is CCS(=O)(=O)CC1=CC2=CC=CC=C(C2)N=C1c1nc2cc3c(cc2n1C)OC(F)(F)O3.
What is the InChIKey of 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is WPLJKVHWAIRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-3-32(28,29)12-14-8-13-6-4-5-7-15(9-13)25-20(14)21-26-16-10-18-19(11-17(16)27(21)2)31-22(23,24)30-18/h4-8,10-11H,3,9,12H2,1-2H3.
What are the key properties of 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 459.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 145301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).