4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

C14H15N3O3S2 — CID 59053129

IUPAC4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIInChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20)
InChIKeyYDVRPVACILZJFU-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.66
Rot. Bonds6

About 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 59053129) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID59053129
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIInChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20)
InChIKeyYDVRPVACILZJFU-UHFFFAOYSA-N
XLogP1.66
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 59053129) is 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1.
What is the InChIKey of 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is YDVRPVACILZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20).
What are the key properties of 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 59053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).