trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate

C30H27F2N3O7S — CID 146256860

About trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 146256860) has the molecular formula C30H27F2N3O7S and a molecular weight of 611.62 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate
• PubChem CID: 146256860
• Molecular Formula: C30H27F2N3O7S
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.15
• IUPAC Name: trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H]2C[C@H]2C(=O)OC)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C30H27F2N3O7S/c1-3-43(38,39)20-10-7-17(8-11-20)15-33-28(36)18-9-12-24-23(13-18)34-27(21-14-22(21)29(37)40-2)35(24)16-19-5-4-6-25-26(19)42-30(31,32)41-25/h4-13,21-22H,3,14-16H2,1-2H3,(H,33,36)/t21-,22-/m1/s1
• InChIKey: MIGDLBYIEDRROD-FGZHOGPDSA-N
• XLogP: 4.41
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate (CID 146256860) is trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@@H]2C[C@H]2C(=O)OC)n3Cc2cccc3c2OC(F)(F)O3)cc1.

What is the InChIKey of trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate?

The InChIKey is MIGDLBYIEDRROD-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H27F2N3O7S/c1-3-43(38,39)20-10-7-17(8-11-20)15-33-28(36)18-9-12-24-23(13-18)34-27(21-14-22(21)29(37)40-2)35(24)16-19-5-4-6-25-26(19)42-30(31,32)41-25/h4-13,21-22H,3,14-16H2,1-2H3,(H,33,36)/t21-,22-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate?

trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 611.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 146256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).