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

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

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
4-(5-(Benzo[d]oxazol-2-yl)-1H-benzo[d]imidazol-2-yl)aniline
CID 687466
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazole
CID 831984
US10022387, Example 12
CID 122447522
US10022387, Example 17
CID 122447478
US10022387, Example 76
CID 122447485
US9586949, Example 69
CID 122447487
US10022387, Example 10
CID 122447488
US10022387, Example 32
CID 122447492
US10022387, Example 75
CID 122447494
US10022387, Example 51
CID 122447498
US10022387, Example 28
CID 122447506

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).