4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide

C27H31N5O7S — CID 57202992

About 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide

4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide (PubChem CID 57202992) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
• PubChem CID: 57202992
• Molecular Formula: C27H31N5O7S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.19
• IUPAC Name: 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
• SMILES: COc1cc(OC)c(C(=O)CCCCN2C(=O)NC(=O)C23CCNCC3)cc1NS(=O)(=O)c1ccc(C#N)cc1
• InChI: InChI=1S/C27H31N5O7S/c1-38-23-16-24(39-2)21(31-40(36,37)19-8-6-18(17-28)7-9-19)15-20(23)22(33)5-3-4-14-32-26(35)30-25(34)27(32)10-12-29-13-11-27/h6-9,15-16,29,31H,3-5,10-14H2,1-2H3,(H,30,34,35)
• InChIKey: CSNWMUGWFFBHKO-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 166.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide (CID 57202992) is 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide is COc1cc(OC)c(C(=O)CCCCN2C(=O)NC(=O)C23CCNCC3)cc1NS(=O)(=O)c1ccc(C#N)cc1.

What is the InChIKey of 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide?

The InChIKey is CSNWMUGWFFBHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-38-23-16-24(39-2)21(31-40(36,37)19-8-6-18(17-28)7-9-19)15-20(23)22(33)5-3-4-14-32-26(35)30-25(34)27(32)10-12-29-13-11-27/h6-9,15-16,29,31H,3-5,10-14H2,1-2H3,(H,30,34,35).

What are the key properties of 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide?

4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide has a molecular weight of 569.64 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 57202992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).