2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate

C17H15N3O7S — CID 154100150

IUPAC2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cnc(-c3ccc([N+](=O)[O-])o3)nc2)cc1
InChIInChI=1S/C17H15N3O7S/c1-12-2-4-14(5-3-12)28(23,24)26-9-8-25-13-10-18-17(19-11-13)15-6-7-16(27-15)20(21)22/h2-7,10-11H,8-9H2,1H3
InChIKeyAMUVIGZHRASSQV-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.74
Rot. Bonds8

About 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate

2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate (PubChem CID 154100150) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate
PubChem CID154100150
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Name2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cnc(-c3ccc([N+](=O)[O-])o3)nc2)cc1
InChIInChI=1S/C17H15N3O7S/c1-12-2-4-14(5-3-12)28(23,24)26-9-8-25-13-10-18-17(19-11-13)15-6-7-16(27-15)20(21)22/h2-7,10-11H,8-9H2,1H3
InChIKeyAMUVIGZHRASSQV-UHFFFAOYSA-N
XLogP2.74
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroethoxy)-2-(5-nitrofuran-2-yl)pyrimidine
CID 91621180
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
N-[2-(diethylamino)ethyl]-N-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]acetamide
CID 154395454
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170335133
4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158548706
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-isocyanatoethyl 4-methylbenzenesulfonate
CID 174804599
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate (CID 154100150) is 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cnc(-c3ccc([N+](=O)[O-])o3)nc2)cc1.
What is the InChIKey of 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate?
The InChIKey is AMUVIGZHRASSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7S/c1-12-2-4-14(5-3-12)28(23,24)26-9-8-25-13-10-18-17(19-11-13)15-6-7-16(27-15)20(21)22/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate?
2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate has a molecular weight of 405.39 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 154100150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).