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

C27H26F2N4O5S — CID 130277883

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(N(C)C)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H26F2N4O5S/c1-4-39(35,36)20-11-8-17(9-12-20)15-30-25(34)18-10-13-22-21(14-18)31-26(32(2)3)33(22)16-19-6-5-7-23-24(19)38-27(28,29)37-23/h5-14H,4,15-16H2,1-3H3,(H,30,34)
InChIKeyDZHVORRSJMEBGF-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.20
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130277883) has the molecular formula C27H26F2N4O5S and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID130277883
Molecular FormulaC27H26F2N4O5S
Molecular Weight556.59 g/mol
Exact Mass556.16
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(N(C)C)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H26F2N4O5S/c1-4-39(35,36)20-11-8-17(9-12-20)15-30-25(34)18-10-13-22-21(14-18)31-26(32(2)3)33(22)16-19-6-5-7-23-24(19)38-27(28,29)37-23/h5-14H,4,15-16H2,1-3H3,(H,30,34)
InChIKeyDZHVORRSJMEBGF-UHFFFAOYSA-N
XLogP4.20
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.20
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]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (CID 130277883) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(N(C)C)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is DZHVORRSJMEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O5S/c1-4-39(35,36)20-11-8-17(9-12-20)15-30-25(34)18-10-13-22-21(14-18)31-26(32(2)3)33(22)16-19-6-5-7-23-24(19)38-27(28,29)37-23/h5-14H,4,15-16H2,1-3H3,(H,30,34).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.20, 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]-2-(dimethylamino)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).