4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole

C18H17N3O2S2 — CID 154831444

IUPAC4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CC2(CC(c3ccccc3)C2)C1
InChIInChI=1S/C18H17N3O2S2/c22-25(23,16-8-4-7-15-17(16)20-24-19-15)21-11-18(12-21)9-14(10-18)13-5-2-1-3-6-13/h1-8,14H,9-12H2
InChIKeyHYFAUEYQHCDKGA-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.26
Rot. Bonds3

About 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole

4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 154831444) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole
PubChem CID154831444
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CC2(CC(c3ccccc3)C2)C1
InChIInChI=1S/C18H17N3O2S2/c22-25(23,16-8-4-7-15-17(16)20-24-19-15)21-11-18(12-21)9-14(10-18)13-5-2-1-3-6-13/h1-8,14H,9-12H2
InChIKeyHYFAUEYQHCDKGA-UHFFFAOYSA-N
XLogP3.26
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole (CID 154831444) is 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CC2(CC(c3ccccc3)C2)C1.
What is the InChIKey of 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is HYFAUEYQHCDKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c22-25(23,16-8-4-7-15-17(16)20-24-19-15)21-11-18(12-21)9-14(10-18)13-5-2-1-3-6-13/h1-8,14H,9-12H2.
What are the key properties of 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 371.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 154831444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).