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

C26H18FN5O3S — CID 122447506

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18FN5O3S/c1-15-23(32-36(33,34)19-9-7-18(27)8-10-19)12-17(14-28-15)16-6-11-22-24(13-16)35-26(31-22)25-29-20-4-2-3-5-21(20)30-25/h2-14,32H,1H3,(H,29,30)
InChIKeyKHTAHRULQZOLGP-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.68
Rot. Bonds5

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

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 122447506) has the molecular formula C26H18FN5O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID122447506
Molecular FormulaC26H18FN5O3S
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18FN5O3S/c1-15-23(32-36(33,34)19-9-7-18(27)8-10-19)12-17(14-28-15)16-6-11-22-24(13-16)35-26(31-22)25-29-20-4-2-3-5-21(20)30-25/h2-14,32H,1H3,(H,29,30)
InChIKeyKHTAHRULQZOLGP-UHFFFAOYSA-N
XLogP5.68
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.68
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]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 122447506) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is Cc1ncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is KHTAHRULQZOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3S/c1-15-23(32-36(33,34)19-9-7-18(27)8-10-19)12-17(14-28-15)16-6-11-22-24(13-16)35-26(31-22)25-29-20-4-2-3-5-21(20)30-25/h2-14,32H,1H3,(H,29,30).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 499.53 g/mol, XLogP of 5.68, 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]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122447506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).