2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate

C35H39N5O8S — CID 54407246

About 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate

2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate (PubChem CID 54407246) has the molecular formula C35H39N5O8S and a molecular weight of 689.79 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate
• PubChem CID: 54407246
• Molecular Formula: C35H39N5O8S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.25
• IUPAC Name: 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)cc(C(=O)N2CCCCC2)cc1OCCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C35H39N5O8S/c1-24(2)25-14-15-32(37-23-25)49(43,44)39-27-21-26(34(41)40-17-9-4-10-18-40)22-30(33(27)48-29-12-6-5-11-28(29)45-3)46-19-20-47-35(42)38-31-13-7-8-16-36-31/h5-8,11-16,21-24,39H,4,9-10,17-20H2,1-3H3,(H,36,38,42)
• InChIKey: VROZOTHBYKOAFT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 158.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate (CID 54407246) is 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)cc(C(=O)N2CCCCC2)cc1OCCOC(=O)Nc1ccccn1.

What is the InChIKey of 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate?

The InChIKey is VROZOTHBYKOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O8S/c1-24(2)25-14-15-32(37-23-25)49(43,44)39-27-21-26(34(41)40-17-9-4-10-18-40)22-30(33(27)48-29-12-6-5-11-28(29)45-3)46-19-20-47-35(42)38-31-13-7-8-16-36-31/h5-8,11-16,21-24,39H,4,9-10,17-20H2,1-3H3,(H,36,38,42).

What are the key properties of 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate?

2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate has a molecular weight of 689.79 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyphenoxy)-5-(piperidine-1-carbonyl)-3-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]phenoxy]ethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 54407246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).