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

C27H23F4N3O5S — CID 130277596

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H23F4N3O5S/c1-3-40(36,37)19-10-7-16(8-11-19)14-32-24(35)17-9-12-21-20(13-17)33-25(26(2,28)29)34(21)15-18-5-4-6-22-23(18)39-27(30,31)38-22/h4-13H,3,14-15H2,1-2H3,(H,32,35)
InChIKeySUJZURCMFFCAQB-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.24
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130277596) has the molecular formula C27H23F4N3O5S and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID130277596
Molecular FormulaC27H23F4N3O5S
Molecular Weight577.56 g/mol
Exact Mass577.13
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C27H23F4N3O5S/c1-3-40(36,37)19-10-7-16(8-11-19)14-32-24(35)17-9-12-21-20(13-17)33-25(26(2,28)29)34(21)15-18-5-4-6-22-23(18)39-27(30,31)38-22/h4-13H,3,14-15H2,1-2H3,(H,32,35)
InChIKeySUJZURCMFFCAQB-UHFFFAOYSA-N
XLogP5.24
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (CID 130277596) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is SUJZURCMFFCAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O5S/c1-3-40(36,37)19-10-7-16(8-11-19)14-32-24(35)17-9-12-21-20(13-17)33-25(26(2,28)29)34(21)15-18-5-4-6-22-23(18)39-27(30,31)38-22/h4-13H,3,14-15H2,1-2H3,(H,32,35).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).