1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

C28H27F2N3O5S — CID 130293315

About 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130293315) has the molecular formula C28H27F2N3O5S and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 130293315
• Molecular Formula: C28H27F2N3O5S
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: CCc1nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1[C@H](C)c1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C28H27F2N3O5S/c1-4-25-32-22-15-19(27(34)31-16-18-9-12-20(13-10-18)39(35,36)5-2)11-14-23(22)33(25)17(3)21-7-6-8-24-26(21)38-28(29,30)37-24/h6-15,17H,4-5,16H2,1-3H3,(H,31,34)/t17-/m1/s1
• InChIKey: WUIHVMURLWRCTJ-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (CID 130293315) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is CCc1nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1[C@H](C)c1cccc2c1OC(F)(F)O2.

What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?

The InChIKey is WUIHVMURLWRCTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F2N3O5S/c1-4-25-32-22-15-19(27(34)31-16-18-9-12-20(13-10-18)39(35,36)5-2)11-14-23(22)33(25)17(3)21-7-6-8-24-26(21)38-28(29,30)37-24/h6-15,17H,4-5,16H2,1-3H3,(H,31,34)/t17-/m1/s1.

What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130293315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).