N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C25H16FN5O3S — CID 122447478

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H16FN5O3S/c26-17-6-8-19(9-7-17)35(32,33)31-18-11-16(13-27-14-18)15-5-10-22-23(12-15)34-25(30-22)24-28-20-3-1-2-4-21(20)29-24/h1-14,31H,(H,28,29)
InChIKeyTXPYYOQOOSHOEB-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.37
Rot. Bonds5

About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 122447478) has the molecular formula C25H16FN5O3S and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID122447478
Molecular FormulaC25H16FN5O3S
Molecular Weight485.50 g/mol
Exact Mass485.10
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H16FN5O3S/c26-17-6-8-19(9-7-17)35(32,33)31-18-11-16(13-27-14-18)15-5-10-22-23(12-15)34-25(30-22)24-28-20-3-1-2-4-21(20)29-24/h1-14,31H,(H,28,29)
InChIKeyTXPYYOQOOSHOEB-UHFFFAOYSA-N
XLogP5.37
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 122447478) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is TXPYYOQOOSHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O3S/c26-17-6-8-19(9-7-17)35(32,33)31-18-11-16(13-27-14-18)15-5-10-22-23(12-15)34-25(30-22)24-28-20-3-1-2-4-21(20)29-24/h1-14,31H,(H,28,29).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 485.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).