N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C29H30Cl2N4O4S — CID 4132617

About N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 4132617) has the molecular formula C29H30Cl2N4O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• PubChem CID: 4132617
• Molecular Formula: C29H30Cl2N4O4S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.14
• IUPAC Name: N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O
• InChI: InChI=1S/C29H30Cl2N4O4S/c1-32(19-22-8-4-2-5-9-22)27(36)20-33-21-35(24-10-6-3-7-11-24)29(28(33)37)14-16-34(17-15-29)40(38,39)26-18-23(30)12-13-25(26)31/h2-13,18H,14-17,19-21H2,1H3
• InChIKey: LKCJIJKJPSOTHW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 4132617) is N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O.

What is the InChIKey of N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The InChIKey is LKCJIJKJPSOTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4S/c1-32(19-22-8-4-2-5-9-22)27(36)20-33-21-35(24-10-6-3-7-11-24)29(28(33)37)14-16-34(17-15-29)40(38,39)26-18-23(30)12-13-25(26)31/h2-13,18H,14-17,19-21H2,1H3.

What are the key properties of N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 601.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-(2,5-dichlorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 4132617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).