benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate

C26H27N5O8S — CID 16727371

About benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate

benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate (PubChem CID 16727371) has the molecular formula C26H27N5O8S and a molecular weight of 569.60 g/mol. Its IUPAC name is benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate.

Molecular Properties

• Compound Name: benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate
• PubChem CID: 16727371
• Molecular Formula: C26H27N5O8S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.16
• IUPAC Name: benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate
• SMILES: CCNC(=O)Nc1ccc2ncc(-c3ccc(OC(=O)OCCOC)cc3)nc2n1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C20H21N5O5.C6H6O3S/c1-3-21-19(26)25-17-9-8-15-18(24-17)23-16(12-22-15)13-4-6-14(7-5-13)30-20(27)29-11-10-28-2;7-10(8,9)6-4-2-1-3-5-6/h4-9,12H,3,10-11H2,1-2H3,(H2,21,23,24,25,26);1-5H,(H,7,8,9)
• InChIKey: DGAWUGGXLJZRCA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 178.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate?

The IUPAC name of benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate (CID 16727371) is benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate.

What is the SMILES notation for benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate?

The canonical SMILES for benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate is CCNC(=O)Nc1ccc2ncc(-c3ccc(OC(=O)OCCOC)cc3)nc2n1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate?

The InChIKey is DGAWUGGXLJZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5.C6H6O3S/c1-3-21-19(26)25-17-9-8-15-18(24-17)23-16(12-22-15)13-4-6-14(7-5-13)30-20(27)29-11-10-28-2;7-10(8,9)6-4-2-1-3-5-6/h4-9,12H,3,10-11H2,1-2H3,(H2,21,23,24,25,26);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate?

benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate has a molecular weight of 569.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;[4-[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl] 2-methoxyethyl carbonate is sourced from PubChem (CID 16727371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).