2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C32H32ClN5O12S — CID 54295494

About 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 54295494) has the molecular formula C32H32ClN5O12S and a molecular weight of 746.15 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 54295494
• Molecular Formula: C32H32ClN5O12S
• Molecular Weight: 746.15 g/mol
• Exact Mass: 745.15
• IUPAC Name: 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)nc(OC[C@H]3COC(C)(C)O3)nc2OCCOC(=O)Nc2ccccn2)c1
• InChI: InChI=1S/C32H32ClN5O12S/c1-32(2)48-17-20(50-32)16-45-30-36-28(38-51(40,41)21-8-10-23-25(15-21)47-18-46-23)27(49-24-14-19(42-3)7-9-22(24)33)29(37-30)43-12-13-44-31(39)35-26-6-4-5-11-34-26/h4-11,14-15,20H,12-13,16-18H2,1-3H3,(H,34,35,39)(H,36,37,38)/t20-/m0/s1
• InChIKey: SAMUXZWEKDQMOW-FQEVSTJZSA-N
• XLogP: 5.01
• TPSA: 197.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.15
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 54295494) is 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc4c(c3)OCO4)nc(OC[C@H]3COC(C)(C)O3)nc2OCCOC(=O)Nc2ccccn2)c1.

What is the InChIKey of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is SAMUXZWEKDQMOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32ClN5O12S/c1-32(2)48-17-20(50-32)16-45-30-36-28(38-51(40,41)21-8-10-23-25(15-21)47-18-46-23)27(49-24-14-19(42-3)7-9-22(24)33)29(37-30)43-12-13-44-31(39)35-26-6-4-5-11-34-26/h4-11,14-15,20H,12-13,16-18H2,1-3H3,(H,34,35,39)(H,36,37,38)/t20-/m0/s1.

What are the key properties of 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 746.15 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzodioxol-5-ylsulfonylamino)-5-(2-chloro-5-methoxyphenoxy)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 54295494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).