4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C20H16N8O2S2 — CID 134822493

IUPAC4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C20H16N8O2S2/c29-32(30,26-19-21-10-3-11-22-19)16-8-6-15(7-9-16)28-12-14(25-27-28)13-31-20-23-17-4-1-2-5-18(17)24-20/h1-12H,13H2,(H,23,24)(H,21,22,26)
InChIKeyPXZVHDRPWIEWKU-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.03
Rot. Bonds7

About 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 134822493) has the molecular formula C20H16N8O2S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID134822493
Molecular FormulaC20H16N8O2S2
Molecular Weight464.54 g/mol
Exact Mass464.08
IUPAC Name4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C20H16N8O2S2/c29-32(30,26-19-21-10-3-11-22-19)16-8-6-15(7-9-16)28-12-14(25-27-28)13-31-20-23-17-4-1-2-5-18(17)24-20/h1-12H,13H2,(H,23,24)(H,21,22,26)
InChIKeyPXZVHDRPWIEWKU-UHFFFAOYSA-N
XLogP3.03
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.03
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-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 134822493) is 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is PXZVHDRPWIEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O2S2/c29-32(30,26-19-21-10-3-11-22-19)16-8-6-15(7-9-16)28-12-14(25-27-28)13-31-20-23-17-4-1-2-5-18(17)24-20/h1-12H,13H2,(H,23,24)(H,21,22,26).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 464.54 g/mol, XLogP of 3.03, 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-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 134822493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).