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

C30H28F3N3O6S — CID 146256883

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide (PubChem CID 146256883) has the molecular formula C30H28F3N3O6S and a molecular weight of 615.63 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
• PubChem CID: 146256883
• Molecular Formula: C30H28F3N3O6S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.17
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(COC)NC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C30H28F3N3O6S/c1-3-43(38,39)21-10-7-18(8-11-21)23(17-40-2)34-27(37)19-9-12-24-22(15-19)35-28(29(31)13-14-29)36(24)16-20-5-4-6-25-26(20)42-30(32,33)41-25/h4-12,15,23H,3,13-14,16-17H2,1-2H3,(H,34,37)
• InChIKey: LCHYFODBZNTAPN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide (CID 146256883) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(C(COC)NC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)cc1.

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

The InChIKey is LCHYFODBZNTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O6S/c1-3-43(38,39)21-10-7-18(8-11-21)23(17-40-2)34-27(37)19-9-12-24-22(15-19)35-28(29(31)13-14-29)36(24)16-20-5-4-6-25-26(20)42-30(32,33)41-25/h4-12,15,23H,3,13-14,16-17H2,1-2H3,(H,34,37).

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide has a molecular weight of 615.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).