N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide

C31H39Cl2N3O4S — CID 59999244

About N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide

N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide (PubChem CID 59999244) has the molecular formula C31H39Cl2N3O4S and a molecular weight of 620.64 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide
• PubChem CID: 59999244
• Molecular Formula: C31H39Cl2N3O4S
• Molecular Weight: 620.64 g/mol
• Exact Mass: 619.20
• IUPAC Name: N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)C4CCCC4)c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1
• InChI: InChI=1S/C31H39Cl2N3O4S/c1-41(39,40)25-9-6-22(7-10-25)21-36-19-15-31(30(36)38)13-17-35(18-14-31)16-12-28(24-8-11-26(32)27(33)20-24)34-29(37)23-4-2-3-5-23/h6-11,20,23,28H,2-5,12-19,21H2,1H3,(H,34,37)
• InChIKey: YJRCQIBILWNFPQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide?

The IUPAC name of N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide (CID 59999244) is N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide?

The canonical SMILES for N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)C4CCCC4)c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1.

What is the InChIKey of N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide?

The InChIKey is YJRCQIBILWNFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O4S/c1-41(39,40)25-9-6-22(7-10-25)21-36-19-15-31(30(36)38)13-17-35(18-14-31)16-12-28(24-8-11-26(32)27(33)20-24)34-29(37)23-4-2-3-5-23/h6-11,20,23,28H,2-5,12-19,21H2,1H3,(H,34,37).

What are the key properties of N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide?

N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide has a molecular weight of 620.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide is sourced from PubChem (CID 59999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).