[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate

C25H26N4O8S — CID 70212202

About [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate

[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate (PubChem CID 70212202) has the molecular formula C25H26N4O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
• PubChem CID: 70212202
• Molecular Formula: C25H26N4O8S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.15
• IUPAC Name: [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
• SMILES: O=C(COc1ccccc1)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NCCO)nc2)cc1
• InChI: InChI=1S/C25H26N4O8S/c30-15-14-27-25(33)37-23-11-8-19(16-28-23)24(32)29-38(34,35)21-9-6-18(7-10-21)12-13-26-22(31)17-36-20-4-2-1-3-5-20/h1-11,16,30H,12-15,17H2,(H,26,31)(H,27,33)(H,29,32)
• InChIKey: PLXYDOMACRUCFA-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 173.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The IUPAC name of [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate (CID 70212202) is [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The canonical SMILES for [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate is O=C(COc1ccccc1)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NCCO)nc2)cc1.

What is the InChIKey of [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The InChIKey is PLXYDOMACRUCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O8S/c30-15-14-27-25(33)37-23-11-8-19(16-28-23)24(32)29-38(34,35)21-9-6-18(7-10-21)12-13-26-22(31)17-36-20-4-2-1-3-5-20/h1-11,16,30H,12-15,17H2,(H,26,31)(H,27,33)(H,29,32).

What are the key properties of [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 542.57 g/mol, XLogP of 1.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 70212202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).