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

C29H27F2N3O6S — CID 130277598

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H]2CCCO2)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C29H27F2N3O6S/c1-2-41(36,37)21-11-8-18(9-12-21)16-32-28(35)19-10-13-23-22(15-19)33-27(25-7-4-14-38-25)34(23)17-20-5-3-6-24-26(20)40-29(30,31)39-24/h3,5-6,8-13,15,25H,2,4,7,14,16-17H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyHKLGXMQUYSSCJP-RUZDIDTESA-N
MW583.61 g/mol
LogP4.98
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide (PubChem CID 130277598) has the molecular formula C29H27F2N3O6S and a molecular weight of 583.61 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide
PubChem CID130277598
Molecular FormulaC29H27F2N3O6S
Molecular Weight583.61 g/mol
Exact Mass583.16
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H]2CCCO2)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C29H27F2N3O6S/c1-2-41(36,37)21-11-8-18(9-12-21)16-32-28(35)19-10-13-23-22(15-19)33-27(25-7-4-14-38-25)34(23)17-20-5-3-6-24-26(20)40-29(30,31)39-24/h3,5-6,8-13,15,25H,2,4,7,14,16-17H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyHKLGXMQUYSSCJP-RUZDIDTESA-N
XLogP4.98
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide (CID 130277598) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc([C@H]2CCCO2)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is HKLGXMQUYSSCJP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27F2N3O6S/c1-2-41(36,37)21-11-8-18(9-12-21)16-32-28(35)19-10-13-23-22(15-19)33-27(25-7-4-14-38-25)34(23)17-20-5-3-6-24-26(20)40-29(30,31)39-24/h3,5-6,8-13,15,25H,2,4,7,14,16-17H2,1H3,(H,32,35)/t25-/m1/s1.
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 4.98, 8 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-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).