9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

C22H28Cl2N4O2S — CID 146063091

About 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063091) has the molecular formula C22H28Cl2N4O2S and a molecular weight of 483.47 g/mol. Its IUPAC name is 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
• PubChem CID: 146063091
• Molecular Formula: C22H28Cl2N4O2S
• Molecular Weight: 483.47 g/mol
• Exact Mass: 482.13
• IUPAC Name: 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
• SMILES: Cc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2.Cl
• InChI: InChI=1S/C22H27ClN4O2S.ClH/c1-17-4-2-3-5-18(17)16-25-21-22(26-13-12-24-21)10-14-27(15-11-22)30(28,29)20-8-6-19(23)7-9-20;/h2-9,26H,10-16H2,1H3,(H,24,25);1H
• InChIKey: XQPVENFKIOKDJN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?

The IUPAC name of 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063091) is 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

What is the SMILES notation for 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?

The canonical SMILES for 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2.Cl.

What is the InChIKey of 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?

The InChIKey is XQPVENFKIOKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S.ClH/c1-17-4-2-3-5-18(17)16-25-21-22(26-13-12-24-21)10-14-27(15-11-22)30(28,29)20-8-6-19(23)7-9-20;/h2-9,26H,10-16H2,1H3,(H,24,25);1H.

What are the key properties of 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?

9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 483.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).