2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile

C14H13N3O2S — CID 123801762

IUPAC2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)C(C)c2ncc(C#N)cn2)cc1
InChIInChI=1S/C14H13N3O2S/c1-10-3-5-13(6-4-10)20(18,19)11(2)14-16-8-12(7-15)9-17-14/h3-6,8-9,11H,1-2H3
InChIKeyNBWCOVMYPFHDRX-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.19
Rot. Bonds3

About 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile

2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile (PubChem CID 123801762) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
PubChem CID123801762
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)C(C)c2ncc(C#N)cn2)cc1
InChIInChI=1S/C14H13N3O2S/c1-10-3-5-13(6-4-10)20(18,19)11(2)14-16-8-12(7-15)9-17-14/h3-6,8-9,11H,1-2H3
InChIKeyNBWCOVMYPFHDRX-UHFFFAOYSA-N
XLogP2.19
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile (CID 123801762) is 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)C(C)c2ncc(C#N)cn2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile?
The InChIKey is NBWCOVMYPFHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-3-5-13(6-4-10)20(18,19)11(2)14-16-8-12(7-15)9-17-14/h3-6,8-9,11H,1-2H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile?
2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123801762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).