(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide

C9H13N3O2S — CID 122701338

IUPAC(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide
SMILESC/C(=C(/C)S(N)(=O)=O)c1ncc(C)cn1
InChIInChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)7(2)8(3)15(10,13)14/h4-5H,1-3H3,(H2,10,13,14)/b8-7+
InChIKeyRPXLIJOEEAWCEK-BQYQJAHWSA-N
MW227.29 g/mol
LogP0.82
Rot. Bonds2

About (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide

(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide (PubChem CID 122701338) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide.

Molecular Properties

Compound Name(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide
PubChem CID122701338
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide
SMILESC/C(=C(/C)S(N)(=O)=O)c1ncc(C)cn1
InChIInChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)7(2)8(3)15(10,13)14/h4-5H,1-3H3,(H2,10,13,14)/b8-7+
InChIKeyRPXLIJOEEAWCEK-BQYQJAHWSA-N
XLogP0.82
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide?
The IUPAC name of (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide (CID 122701338) is (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide.
What is the SMILES notation for (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide?
The canonical SMILES for (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide is C/C(=C(/C)S(N)(=O)=O)c1ncc(C)cn1.
What is the InChIKey of (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide?
The InChIKey is RPXLIJOEEAWCEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-4-11-9(12-5-6)7(2)8(3)15(10,13)14/h4-5H,1-3H3,(H2,10,13,14)/b8-7+.
What are the key properties of (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide?
(E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide has a molecular weight of 227.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylpyrimidin-2-yl)but-2-ene-2-sulfonamide is sourced from PubChem (CID 122701338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).