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

C16H19N3O3S2 — CID 72697000

IUPAC3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C16H19N3O3S2/c1-2-3-5-12-9-18-16(19-10-12)23-11-15(20)13-6-4-7-14(8-13)24(17,21)22/h4,6-10H,2-3,5,11H2,1H3,(H2,17,21,22)
InChIKeyHIYNXKSGYONSGA-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.44
Rot. Bonds8

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

3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 72697000) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID72697000
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIInChI=1S/C16H19N3O3S2/c1-2-3-5-12-9-18-16(19-10-12)23-11-15(20)13-6-4-7-14(8-13)24(17,21)22/h4,6-10H,2-3,5,11H2,1H3,(H2,17,21,22)
InChIKeyHIYNXKSGYONSGA-UHFFFAOYSA-N
XLogP2.44
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 72697000) is 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is CCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1.
What is the InChIKey of 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is HIYNXKSGYONSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-2-3-5-12-9-18-16(19-10-12)23-11-15(20)13-6-4-7-14(8-13)24(17,21)22/h4,6-10H,2-3,5,11H2,1H3,(H2,17,21,22).
What are the key properties of 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-butylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 72697000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).