N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide

C22H17FN4O3S — CID 122447560

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F
InChIInChI=1S/C22H17FN4O3S/c1-2-31(28,29)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)30-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25)
InChIKeyKOISVAZGRAWYOM-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.94
Rot. Bonds5

About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide (PubChem CID 122447560) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide
PubChem CID122447560
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F
InChIInChI=1S/C22H17FN4O3S/c1-2-31(28,29)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)30-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25)
InChIKeyKOISVAZGRAWYOM-UHFFFAOYSA-N
XLogP4.94
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-2-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide (CID 122447560) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)ccc1F.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide?
The InChIKey is KOISVAZGRAWYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-2-31(28,29)27-19-11-13(7-9-15(19)23)14-8-10-18-20(12-14)30-22(26-18)21-24-16-5-3-4-6-17(16)25-21/h3-12,27H,2H2,1H3,(H,24,25).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide has a molecular weight of 436.47 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 122447560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).