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

C25H15ClFN5O3S — CID 122447539

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H15ClFN5O3S/c26-23-21(32-36(33,34)17-8-6-16(27)7-9-17)11-15(13-28-23)14-5-10-20-22(12-14)35-25(31-20)24-29-18-3-1-2-4-19(18)30-24/h1-13,32H,(H,29,30)
InChIKeyXPWDFZMZUPLQPK-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.03
Rot. Bonds5

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

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 122447539) has the molecular formula C25H15ClFN5O3S and a molecular weight of 519.95 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID122447539
Molecular FormulaC25H15ClFN5O3S
Molecular Weight519.95 g/mol
Exact Mass519.06
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H15ClFN5O3S/c26-23-21(32-36(33,34)17-8-6-16(27)7-9-17)11-15(13-28-23)14-5-10-20-22(12-14)35-25(31-20)24-29-18-3-1-2-4-19(18)30-24/h1-13,32H,(H,29,30)
InChIKeyXPWDFZMZUPLQPK-UHFFFAOYSA-N
XLogP6.03
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 122447539) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is XPWDFZMZUPLQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClFN5O3S/c26-23-21(32-36(33,34)17-8-6-16(27)7-9-17)11-15(13-28-23)14-5-10-20-22(12-14)35-25(31-20)24-29-18-3-1-2-4-19(18)30-24/h1-13,32H,(H,29,30).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 519.95 g/mol, XLogP of 6.03, 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-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122447539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).