N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide

C29H32N4O6S — CID 59541053

About N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide

N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 59541053) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 59541053
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H32N4O6S/c1-7-13-33(40(35,36)20-11-9-8-10-12-20)18-29(2,3)27(34)21-16-30-28-25(21)32-22(17-31-28)19-14-23(37-4)26(39-6)24(15-19)38-5/h7-12,14-17H,1,13,18H2,2-6H3,(H,30,31)
• InChIKey: PMBPCOXVEMECPA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide (CID 59541053) is N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide.

What is the SMILES notation for N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?

The canonical SMILES for N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(OC)c(OC)c(OC)c3)nc12)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?

The InChIKey is PMBPCOXVEMECPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-7-13-33(40(35,36)20-11-9-8-10-12-20)18-29(2,3)27(34)21-16-30-28-25(21)32-22(17-31-28)19-14-23(37-4)26(39-6)24(15-19)38-5/h7-12,14-17H,1,13,18H2,2-6H3,(H,30,31).

What are the key properties of N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?

N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 564.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 59541053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).