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

C27H21F7N4O8S — CID 122447554

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc(F)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN4O4S.2C2HF3O2/c1-3-33(29,30)28-19-11-14(10-15(24)21(19)31-2)13-8-9-18-20(12-13)32-23(27-18)22-25-16-6-4-5-7-17(16)26-22;2*3-2(4,5)1(6)7/h4-12,28H,3H2,1-2H3,(H,25,26);2*(H,6,7)
InChIKeyDWFGWFAFBIAPIA-UHFFFAOYSA-N
MW694.54 g/mol
LogP6.21
Rot. Bonds6

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

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122447554) has the molecular formula C27H21F7N4O8S and a molecular weight of 694.54 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID122447554
Molecular FormulaC27H21F7N4O8S
Molecular Weight694.54 g/mol
Exact Mass694.10
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc(F)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN4O4S.2C2HF3O2/c1-3-33(29,30)28-19-11-14(10-15(24)21(19)31-2)13-8-9-18-20(12-13)32-23(27-18)22-25-16-6-4-5-7-17(16)26-22;2*3-2(4,5)1(6)7/h4-12,28H,3H2,1-2H3,(H,25,26);2*(H,6,7)
InChIKeyDWFGWFAFBIAPIA-UHFFFAOYSA-N
XLogP6.21
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 122447554) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc(F)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DWFGWFAFBIAPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S.2C2HF3O2/c1-3-33(29,30)28-19-11-14(10-15(24)21(19)31-2)13-8-9-18-20(12-13)32-23(27-18)22-25-16-6-4-5-7-17(16)26-22;2*3-2(4,5)1(6)7/h4-12,28H,3H2,1-2H3,(H,25,26);2*(H,6,7).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 694.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122447554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).