5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine

C13H12N2O3S — CID 155520452

IUPAC5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine
SMILESCOc1ccccc1S(=O)(=O)/C=C/c1cncnc1
InChIInChI=1S/C13H12N2O3S/c1-18-12-4-2-3-5-13(12)19(16,17)7-6-11-8-14-10-15-9-11/h2-10H,1H3/b7-6+
InChIKeyQDFZHAZPUKFRPD-VOTSOKGWSA-N
MW276.32 g/mol
LogP1.93
Rot. Bonds4

About 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine

5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine (PubChem CID 155520452) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine.

Molecular Properties

Compound Name5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine
PubChem CID155520452
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine
SMILESCOc1ccccc1S(=O)(=O)/C=C/c1cncnc1
InChIInChI=1S/C13H12N2O3S/c1-18-12-4-2-3-5-13(12)19(16,17)7-6-11-8-14-10-15-9-11/h2-10H,1H3/b7-6+
InChIKeyQDFZHAZPUKFRPD-VOTSOKGWSA-N
XLogP1.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine?
The IUPAC name of 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine (CID 155520452) is 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine.
What is the SMILES notation for 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine?
The canonical SMILES for 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine is COc1ccccc1S(=O)(=O)/C=C/c1cncnc1.
What is the InChIKey of 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine?
The InChIKey is QDFZHAZPUKFRPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12-4-2-3-5-13(12)19(16,17)7-6-11-8-14-10-15-9-11/h2-10H,1H3/b7-6+.
What are the key properties of 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine?
5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine has a molecular weight of 276.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-methoxyphenyl)sulfonylethenyl]pyrimidine is sourced from PubChem (CID 155520452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).