4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide

C14H19N5O3S2 — CID 166435612

IUPAC4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C14H19N5O3S2/c1-19(2)24(20,21)11-5-3-10(4-6-11)22-7-8-23-14-17-12(15)9-13(16)18-14/h3-6,9H,7-8H2,1-2H3,(H4,15,16,17,18)
InChIKeyAAXOWAKCRGKFNN-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.06
Rot. Bonds7

About 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 166435612) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID166435612
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C14H19N5O3S2/c1-19(2)24(20,21)11-5-3-10(4-6-11)22-7-8-23-14-17-12(15)9-13(16)18-14/h3-6,9H,7-8H2,1-2H3,(H4,15,16,17,18)
InChIKeyAAXOWAKCRGKFNN-UHFFFAOYSA-N
XLogP1.06
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide (CID 166435612) is 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AAXOWAKCRGKFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-19(2)24(20,21)11-5-3-10(4-6-11)22-7-8-23-14-17-12(15)9-13(16)18-14/h3-6,9H,7-8H2,1-2H3,(H4,15,16,17,18).
What are the key properties of 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 369.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 166435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).