N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

C29H34N4O4S — CID 5021406

About N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 5021406) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 5021406
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• SMILES: CCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O
• InChI: InChI=1S/C29H34N4O4S/c1-3-22(2)30-27(34)20-31-21-33(25-11-5-4-6-12-25)29(28(31)35)15-17-32(18-16-29)38(36,37)26-14-13-23-9-7-8-10-24(23)19-26/h4-14,19,22H,3,15-18,20-21H2,1-2H3,(H,30,34)
• InChIKey: KVCVMUUPOYSSSX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (CID 5021406) is N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

What is the SMILES notation for N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is CCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O.

What is the InChIKey of N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The InChIKey is KVCVMUUPOYSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-3-22(2)30-27(34)20-31-21-33(25-11-5-4-6-12-25)29(28(31)35)15-17-32(18-16-29)38(36,37)26-14-13-23-9-7-8-10-24(23)19-26/h4-14,19,22H,3,15-18,20-21H2,1-2H3,(H,30,34).

What are the key properties of N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 534.68 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 5021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).