5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H25N5O2S — CID 169375908

About 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375908) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169375908
• Molecular Formula: C17H25N5O2S
• Molecular Weight: 363.49 g/mol
• Exact Mass: 363.17
• IUPAC Name: 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)25(23,24)14-8-6-13(7-9-14)22-16(19)20-15(18)21-17(22)10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3,(H4,18,19,20,21)
• InChIKey: TYXZOFKZHGTOJO-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 114.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375908) is 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)S(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.

What is the InChIKey of 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is TYXZOFKZHGTOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-12(2)25(23,24)14-8-6-13(7-9-14)22-16(19)20-15(18)21-17(22)10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3,(H4,18,19,20,21).

What are the key properties of 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 363.49 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).