3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

C18H18N8O2S2 — CID 147446492

IUPAC3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(SC4CNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
InChIInChI=1S/C18H18N8O2S2/c19-18-24-12-3-1-2-11(15(12)25-18)10-4-5-13(29-9-6-21-7-9)16(30(20,27)28)14(10)17-22-8-23-26-17/h1-5,9,21H,6-8H2,(H3,19,24,25)(H2,20,27,28)
InChIKeyDXFKRUOIDSEUSI-UHFFFAOYSA-N
MW442.53 g/mol
LogP1.69
Rot. Bonds5

About 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 147446492) has the molecular formula C18H18N8O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID147446492
Molecular FormulaC18H18N8O2S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(SC4CNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
InChIInChI=1S/C18H18N8O2S2/c19-18-24-12-3-1-2-11(15(12)25-18)10-4-5-13(29-9-6-21-7-9)16(30(20,27)28)14(10)17-22-8-23-26-17/h1-5,9,21H,6-8H2,(H3,19,24,25)(H2,20,27,28)
InChIKeyDXFKRUOIDSEUSI-UHFFFAOYSA-N
XLogP1.69
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 147446492) is 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(SC4CNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1.
What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is DXFKRUOIDSEUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S2/c19-18-24-12-3-1-2-11(15(12)25-18)10-4-5-13(29-9-6-21-7-9)16(30(20,27)28)14(10)17-22-8-23-26-17/h1-5,9,21H,6-8H2,(H3,19,24,25)(H2,20,27,28).
What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 442.53 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 147446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).