3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

C14H15N3O3S2 — CID 72696859

IUPAC3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C14H15N3O3S2/c1-9-6-10(2)17-14(16-9)21-8-13(18)11-4-3-5-12(7-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)
InChIKeyIJMXBTRCOPBDDX-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.72
Rot. Bonds5

About 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 72696859) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID72696859
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C14H15N3O3S2/c1-9-6-10(2)17-14(16-9)21-8-13(18)11-4-3-5-12(7-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)
InChIKeyIJMXBTRCOPBDDX-UHFFFAOYSA-N
XLogP1.72
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 72696859) is 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is Cc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is IJMXBTRCOPBDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-9-6-10(2)17-14(16-9)21-8-13(18)11-4-3-5-12(7-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20).
What are the key properties of 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 72696859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).