4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C22H20N8O2S2 — CID 134822516

IUPAC4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5[nH]4)nn3)cc2)n1
InChIInChI=1S/C22H20N8O2S2/c1-14-11-15(2)24-21(23-14)28-34(31,32)18-9-7-17(8-10-18)30-12-16(27-29-30)13-33-22-25-19-5-3-4-6-20(19)26-22/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,28)
InChIKeyYCQZOWFEQJYURT-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 134822516) has the molecular formula C22H20N8O2S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID134822516
Molecular FormulaC22H20N8O2S2
Molecular Weight492.59 g/mol
Exact Mass492.12
IUPAC Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5[nH]4)nn3)cc2)n1
InChIInChI=1S/C22H20N8O2S2/c1-14-11-15(2)24-21(23-14)28-34(31,32)18-9-7-17(8-10-18)30-12-16(27-29-30)13-33-22-25-19-5-3-4-6-20(19)26-22/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,28)
InChIKeyYCQZOWFEQJYURT-UHFFFAOYSA-N
XLogP3.64
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 134822516) is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5[nH]4)nn3)cc2)n1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is YCQZOWFEQJYURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2S2/c1-14-11-15(2)24-21(23-14)28-34(31,32)18-9-7-17(8-10-18)30-12-16(27-29-30)13-33-22-25-19-5-3-4-6-20(19)26-22/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,28).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 492.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 134822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).