[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate

C26H28N4O9S — CID 70212108

About [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate

[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate (PubChem CID 70212108) has the molecular formula C26H28N4O9S and a molecular weight of 572.60 g/mol. Its IUPAC name is [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
• PubChem CID: 70212108
• Molecular Formula: C26H28N4O9S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.16
• IUPAC Name: [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
• SMILES: COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(=O)NCCO)nc3)cc2)cc1OC
• InChI: InChI=1S/C26H28N4O9S/c1-37-21-9-5-18(15-22(21)38-2)24(32)27-12-11-17-3-7-20(8-4-17)40(35,36)30-25(33)19-6-10-23(29-16-19)39-26(34)28-13-14-31/h3-10,15-16,31H,11-14H2,1-2H3,(H,27,32)(H,28,34)(H,30,33)
• InChIKey: QCFDMNWKKJRHQQ-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 182.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The IUPAC name of [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate (CID 70212108) is [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The canonical SMILES for [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate is COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(=O)NCCO)nc3)cc2)cc1OC.

What is the InChIKey of [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

The InChIKey is QCFDMNWKKJRHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O9S/c1-37-21-9-5-18(15-22(21)38-2)24(32)27-12-11-17-3-7-20(8-4-17)40(35,36)30-25(33)19-6-10-23(29-16-19)39-26(34)28-13-14-31/h3-10,15-16,31H,11-14H2,1-2H3,(H,27,32)(H,28,34)(H,30,33).

What are the key properties of [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate?

[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 572.60 g/mol, XLogP of 1.27, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 70212108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).