8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H42N4O4S — CID 4114654

About 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 4114654) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 4114654
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
• InChI: InChI=1S/C31H42N4O4S/c1-24-14-18-32(19-15-24)28(36)22-33-23-35(26-8-6-5-7-9-26)31(29(33)37)16-20-34(21-17-31)40(38,39)27-12-10-25(11-13-27)30(2,3)4/h5-13,24H,14-23H2,1-4H3
• InChIKey: PHXFZIJMORBJCF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 4114654) is 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1.

What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is PHXFZIJMORBJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-24-14-18-32(19-15-24)28(36)22-33-23-35(26-8-6-5-7-9-26)31(29(33)37)16-20-34(21-17-31)40(38,39)27-12-10-25(11-13-27)30(2,3)4/h5-13,24H,14-23H2,1-4H3.

What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 566.77 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 4114654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).