2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate

C30H30ClFN4O7S — CID 67814898

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate (PubChem CID 67814898) has the molecular formula C30H30ClFN4O7S and a molecular weight of 645.11 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
• PubChem CID: 67814898
• Molecular Formula: C30H30ClFN4O7S
• Molecular Weight: 645.11 g/mol
• Exact Mass: 644.15
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate
• SMILES: COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)Nc2ccccc2F)c1
• InChI: InChI=1S/C30H30ClFN4O7S/c1-30(2,3)19-9-12-21(13-10-19)44(38,39)36-27-26(43-25-17-20(40-4)11-14-22(25)31)28(34-18-33-27)41-15-16-42-29(37)35-24-8-6-5-7-23(24)32/h5-14,17-18H,15-16H2,1-4H3,(H,35,37)(H,33,34,36)
• InChIKey: QEOWPLMJAGBXAO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.11
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate (CID 67814898) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate.

What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate?

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOC(=O)Nc2ccccc2F)c1.

What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate?

The InChIKey is QEOWPLMJAGBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O7S/c1-30(2,3)19-9-12-21(13-10-19)44(38,39)36-27-26(43-25-17-20(40-4)11-14-22(25)31)28(34-18-33-27)41-15-16-42-29(37)35-24-8-6-5-7-23(24)32/h5-14,17-18H,15-16H2,1-4H3,(H,35,37)(H,33,34,36).

What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate has a molecular weight of 645.11 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 67814898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).