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

C21H16ClN5O3S — CID 122447496

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl
InChIInChI=1S/C21H16ClN5O3S/c1-2-31(28,29)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)30-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,2H2,1H3,(H,24,25)
InChIKeyAGUINAIUNUSINO-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.85
Rot. Bonds5

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

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide (PubChem CID 122447496) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide
PubChem CID122447496
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl
InChIInChI=1S/C21H16ClN5O3S/c1-2-31(28,29)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)30-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,2H2,1H3,(H,24,25)
InChIKeyAGUINAIUNUSINO-UHFFFAOYSA-N
XLogP4.85
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.85
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]ethanesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide (CID 122447496) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1Cl.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide?
The InChIKey is AGUINAIUNUSINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-2-31(28,29)27-17-9-13(11-23-19(17)22)12-7-8-16-18(10-12)30-21(26-16)20-24-14-5-3-4-6-15(14)25-20/h3-11,27H,2H2,1H3,(H,24,25).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide has a molecular weight of 453.91 g/mol, XLogP of 4.85, 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]ethanesulfonamide is sourced from PubChem (CID 122447496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).