2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C22H15F6N3O3S — CID 88909989

IUPAC2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H15F6N3O3S/c23-21(24,25)20(22(26,27)28)34-14-8-5-12(6-9-14)19-30-16-10-7-13(11-17(16)31-19)15-3-1-2-4-18(15)35(29,32)33/h1-11,20H,(H,30,31)(H2,29,32,33)
InChIKeyLYBLGIZURJXKKQ-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 88909989) has the molecular formula C22H15F6N3O3S and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID88909989
Molecular FormulaC22H15F6N3O3S
Molecular Weight515.44 g/mol
Exact Mass515.07
IUPAC Name2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H15F6N3O3S/c23-21(24,25)20(22(26,27)28)34-14-8-5-12(6-9-14)19-30-16-10-7-13(11-17(16)31-19)15-3-1-2-4-18(15)35(29,32)33/h1-11,20H,(H,30,31)(H2,29,32,33)
InChIKeyLYBLGIZURJXKKQ-UHFFFAOYSA-N
XLogP5.42
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007996
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008032
2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24962365
2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 90920883
2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
2-[4-(2-fluorophenyl)phenyl]-3H-benzimidazole-5-sulfonamide
CID 52941877
2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165848
2-[2-[(E)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381211
2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24960901
2-[2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007864
2-[2-[2-(2,3-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165672
2-[2-[(E)-2-(2,5-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 88909989) is 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is LYBLGIZURJXKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O3S/c23-21(24,25)20(22(26,27)28)34-14-8-5-12(6-9-14)19-30-16-10-7-13(11-17(16)31-19)15-3-1-2-4-18(15)35(29,32)33/h1-11,20H,(H,30,31)(H2,29,32,33).
What are the key properties of 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 515.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 88909989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).