(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide

C17H22N4O2S — CID 122354135

IUPAC(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCc2cc(C)nc(N(C)C)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-5-7-15(8-6-13)9-10-24(22,23)18-12-16-11-14(2)19-17(20-16)21(3)4/h5-11,18H,12H2,1-4H3/b10-9+
InChIKeyHJLSXQODHXYSEI-MDZDMXLPSA-N
MW346.46 g/mol
LogP2.25
Rot. Bonds6

About (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide

(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide (PubChem CID 122354135) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide
PubChem CID122354135
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCc2cc(C)nc(N(C)C)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-5-7-15(8-6-13)9-10-24(22,23)18-12-16-11-14(2)19-17(20-16)21(3)4/h5-11,18H,12H2,1-4H3/b10-9+
InChIKeyHJLSXQODHXYSEI-MDZDMXLPSA-N
XLogP2.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide (CID 122354135) is (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NCc2cc(C)nc(N(C)C)n2)cc1.
What is the InChIKey of (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide?
The InChIKey is HJLSXQODHXYSEI-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-5-7-15(8-6-13)9-10-24(22,23)18-12-16-11-14(2)19-17(20-16)21(3)4/h5-11,18H,12H2,1-4H3/b10-9+.
What are the key properties of (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide?
(E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide has a molecular weight of 346.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(4-methylphenyl)ethenesulfonamide is sourced from PubChem (CID 122354135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).