2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate

C26H28ClN3O10S — CID 70140445

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1
InChIInChI=1S/C26H28ClN3O10S/c1-15(31)37-12-13-38-23-21(39-20-14-17(36-5)8-11-19(20)27)22(28-24(29-23)40-25(32)33)30-41(34,35)18-9-6-16(7-10-18)26(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,32,33)(H,28,29,30)
InChIKeyCUXKGCZQSRVKLP-UHFFFAOYSA-N
MW610.04 g/mol
LogP5.03
Rot. Bonds11

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate (PubChem CID 70140445) has the molecular formula C26H28ClN3O10S and a molecular weight of 610.04 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
PubChem CID70140445
Molecular FormulaC26H28ClN3O10S
Molecular Weight610.04 g/mol
Exact Mass609.12
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate
SMILESCOc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1
InChIInChI=1S/C26H28ClN3O10S/c1-15(31)37-12-13-38-23-21(39-20-14-17(36-5)8-11-19(20)27)22(28-24(29-23)40-25(32)33)30-41(34,35)18-9-6-16(7-10-18)26(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,32,33)(H,28,29,30)
InChIKeyCUXKGCZQSRVKLP-UHFFFAOYSA-N
XLogP5.03
TPSA172.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.04
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate (CID 70140445) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(OC(=O)O)nc2OCCOC(C)=O)c1.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
The InChIKey is CUXKGCZQSRVKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O10S/c1-15(31)37-12-13-38-23-21(39-20-14-17(36-5)8-11-19(20)27)22(28-24(29-23)40-25(32)33)30-41(34,35)18-9-6-16(7-10-18)26(2,3)4/h6-11,14H,12-13H2,1-5H3,(H,32,33)(H,28,29,30).
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate?
2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate has a molecular weight of 610.04 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyoxy-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-yl]oxyethyl acetate is sourced from PubChem (CID 70140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).