2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H34Cl2N4O5S — CID 66817159

About 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817159) has the molecular formula C30H34Cl2N4O5S and a molecular weight of 633.60 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817159
• Molecular Formula: C30H34Cl2N4O5S
• Molecular Weight: 633.60 g/mol
• Exact Mass: 632.16
• IUPAC Name: 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(Cl)c1)NC2=O
• InChI: InChI=1S/C30H34Cl2N4O5S/c1-19-16-22(27(37)35-11-7-29(3,39)8-12-35)17-20(2)23(19)6-15-42(40,41)36-13-9-30(10-14-36)28(38)33-26(34-30)21-4-5-24(31)25(32)18-21/h4-6,15-18,39H,7-14H2,1-3H3,(H,33,34,38)/b15-6+
• InChIKey: RFPHSRCAJKGVFB-GIDUJCDVSA-N
• XLogP: 4.31
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817159) is 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(Cl)c1)NC2=O.

What is the InChIKey of 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is RFPHSRCAJKGVFB-GIDUJCDVSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5S/c1-19-16-22(27(37)35-11-7-29(3,39)8-12-35)17-20(2)23(19)6-15-42(40,41)36-13-9-30(10-14-36)28(38)33-26(34-30)21-4-5-24(31)25(32)18-21/h4-6,15-18,39H,7-14H2,1-3H3,(H,33,34,38)/b15-6+.

What are the key properties of 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 633.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).