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

C26H31ClN4O7S — CID 18931172

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

2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide (PubChem CID 18931172) has the molecular formula C26H31ClN4O7S and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
• PubChem CID: 18931172
• Molecular Formula: C26H31ClN4O7S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
• SMILES: COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN4O7S/c1-37-21-16-22(38-2)19(30-39(35,36)23-9-4-3-7-18(23)27)15-17(21)20(32)8-5-6-12-31-13-10-26(11-14-31)24(33)28-25(34)29-26/h3-4,7,9,15-16,30H,5-6,8,10-14H2,1-2H3,(H2,28,29,33,34)
• InChIKey: KOBODZSCPVRLNE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide (CID 18931172) is 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl.

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

The InChIKey is KOBODZSCPVRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O7S/c1-37-21-16-22(38-2)19(30-39(35,36)23-9-4-3-7-18(23)27)15-17(21)20(32)8-5-6-12-31-13-10-26(11-14-31)24(33)28-25(34)29-26/h3-4,7,9,15-16,30H,5-6,8,10-14H2,1-2H3,(H2,28,29,33,34).

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

2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide has a molecular weight of 579.08 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 18931172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).