(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

C25H28Cl2N4O4S — CID 91334207

About (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 91334207) has the molecular formula C25H28Cl2N4O4S and a molecular weight of 551.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
• PubChem CID: 91334207
• Molecular Formula: C25H28Cl2N4O4S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.12
• IUPAC Name: (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
• SMILES: O=C(C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C25H28Cl2N4O4S/c26-20-6-7-21(27)23(16-20)36(33,34)31-10-8-25(9-11-31)17-22(28-35-25)24(32)30-14-12-29(13-15-30)18-19-4-2-1-3-5-19/h1-7,16-17,28H,8-15,18H2
• InChIKey: WFWALSNXKMAYMZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 91334207) is (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The InChIKey is WFWALSNXKMAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4S/c26-20-6-7-21(27)23(16-20)36(33,34)31-10-8-25(9-11-31)17-22(28-35-25)24(32)30-14-12-29(13-15-30)18-19-4-2-1-3-5-19/h1-7,16-17,28H,8-15,18H2.

What are the key properties of (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone has a molecular weight of 551.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is sourced from PubChem (CID 91334207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).