methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate

C32H33ClN4O9S — CID 150874019

About methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate

methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate (PubChem CID 150874019) has the molecular formula C32H33ClN4O9S and a molecular weight of 685.16 g/mol. Its IUPAC name is methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
• PubChem CID: 150874019
• Molecular Formula: C32H33ClN4O9S
• Molecular Weight: 685.16 g/mol
• Exact Mass: 684.17
• IUPAC Name: methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)OCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cc(OC)ccc1Cl
• InChI: InChI=1S/C32H33ClN4O9S/c1-32(2,3)20-10-13-22(14-11-20)47(40,41)37-28-27(46-26-18-21(42-4)12-15-24(26)33)29(35-19-34-28)44-16-17-45-31(39)36-25-9-7-6-8-23(25)30(38)43-5/h6-15,18-19H,16-17H2,1-5H3,(H,36,39)(H,34,35,37)
• InChIKey: KUPXMVQXFXABKZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 164.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.16
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate?

The IUPAC name of methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate (CID 150874019) is methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate.

What is the SMILES notation for methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate?

The canonical SMILES for methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate is COC(=O)c1ccccc1NC(=O)OCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cc(OC)ccc1Cl.

What is the InChIKey of methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate?

The InChIKey is KUPXMVQXFXABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O9S/c1-32(2,3)20-10-13-22(14-11-20)47(40,41)37-28-27(46-26-18-21(42-4)12-15-24(26)33)29(35-19-34-28)44-16-17-45-31(39)36-25-9-7-6-8-23(25)30(38)43-5/h6-15,18-19H,16-17H2,1-5H3,(H,36,39)(H,34,35,37).

What are the key properties of methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate?

methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate has a molecular weight of 685.16 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethoxycarbonylamino]benzoate is sourced from PubChem (CID 150874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).