3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

C15H17N3O3S2 — CID 72696999

IUPAC3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C15H17N3O3S2/c1-2-4-11-8-17-15(18-9-11)22-10-14(19)12-5-3-6-13(7-12)23(16,20)21/h3,5-9H,2,4,10H2,1H3,(H2,16,20,21)
InChIKeyCEWOTMGGXJSWSS-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.05
Rot. Bonds7

About 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 72696999) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID72696999
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C15H17N3O3S2/c1-2-4-11-8-17-15(18-9-11)22-10-14(19)12-5-3-6-13(7-12)23(16,20)21/h3,5-9H,2,4,10H2,1H3,(H2,16,20,21)
InChIKeyCEWOTMGGXJSWSS-UHFFFAOYSA-N
XLogP2.05
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 72696999) is 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is CCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1.
What is the InChIKey of 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is CEWOTMGGXJSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-2-4-11-8-17-15(18-9-11)22-10-14(19)12-5-3-6-13(7-12)23(16,20)21/h3,5-9H,2,4,10H2,1H3,(H2,16,20,21).
What are the key properties of 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 72696999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).