5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C25H19F6N5O7S — CID 122447587

IUPAC5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N5O3S.2C2HF3O2/c1-2-23-30(27,28)15-9-14(11-22-12-15)13-7-8-18-19(10-13)29-21(26-18)20-24-16-5-3-4-6-17(16)25-20;2*3-2(4,5)1(6)7/h3-12,23H,2H2,1H3,(H,24,25);2*(H,6,7)
InChIKeyWHPOKPLXLDYLJQ-UHFFFAOYSA-N
MW647.51 g/mol
LogP5.00
Rot. Bonds5

About 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)

5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122447587) has the molecular formula C25H19F6N5O7S and a molecular weight of 647.51 g/mol. Its IUPAC name is 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID122447587
Molecular FormulaC25H19F6N5O7S
Molecular Weight647.51 g/mol
Exact Mass647.09
IUPAC Name5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCNS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N5O3S.2C2HF3O2/c1-2-23-30(27,28)15-9-14(11-22-12-15)13-7-8-18-19(10-13)29-21(26-18)20-24-16-5-3-4-6-17(16)25-20;2*3-2(4,5)1(6)7/h3-12,23H,2H2,1H3,(H,24,25);2*(H,6,7)
InChIKeyWHPOKPLXLDYLJQ-UHFFFAOYSA-N
XLogP5.00
TPSA188.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.51
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447497
2-(1H-benzimidazol-2-yl)-6-(2-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)
CID 122447481
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N,N-dimethylpyridin-3-amine
CID 122447513
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide
CID 122447496
2-(1H-benzimidazol-2-yl)-6-(6-fluoro-5-methoxy-3-pyridinyl)-1,3-benzoxazole
CID 122447487
acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate
CID 159383408
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 129315728
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
CID 44524242
3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide
CID 158658490
2-methyl-6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzoxazole
CID 122447520

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 122447587) is 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid) is CCNS(=O)(=O)c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WHPOKPLXLDYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S.2C2HF3O2/c1-2-23-30(27,28)15-9-14(11-22-12-15)13-7-8-18-19(10-13)29-21(26-18)20-24-16-5-3-4-6-17(16)25-20;2*3-2(4,5)1(6)7/h3-12,23H,2H2,1H3,(H,24,25);2*(H,6,7).
What are the key properties of 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122447587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).