2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

C16H21N3O3S2 — CID 659847

IUPAC2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCSc1nc(C)cc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1
InChIInChI=1S/C16H21N3O3S2/c1-11-5-6-12(2)14(9-11)24(20,21)17-7-8-22-15-10-13(3)18-16(19-15)23-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyXEUCSJHRJHSRRO-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.48
Rot. Bonds7

About 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (PubChem CID 659847) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
PubChem CID659847
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCSc1nc(C)cc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1
InChIInChI=1S/C16H21N3O3S2/c1-11-5-6-12(2)14(9-11)24(20,21)17-7-8-22-15-10-13(3)18-16(19-15)23-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyXEUCSJHRJHSRRO-UHFFFAOYSA-N
XLogP2.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-Methoxy-6-methyl-pyrimidin-2-yloxy)-ethyl]-2,5-dimethyl-benzenesulfonamide
CID 648848
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 649460
N-Allyl-N-(4-methoxy-6-methyl-pyrimidin-2-yl)-4-methyl-benzenesulfonamide
CID 767952
4-methyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 1597711
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-propylbenzenesulfonamide
CID 694966
N-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 742827
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 697666
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 1203831
N-butyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 1984683
N-(2-((4-methoxy-6-methylpyrimidin-2-yl)oxy)ethyl)-4-methylbenzenesulfonamide
CID 20108507
4-((1-((4-Fluoro-2-methylphenyl)sulfonyl)piperidin-4-yl)oxy)-2,6-dimethylpyrimidine
CID 119100703
4-((1-((4-Fluoro-2-methylphenyl)sulfonyl)piperidin-3-yl)oxy)-2,6-dimethylpyrimidine
CID 122260655

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (CID 659847) is 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is CSc1nc(C)cc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1.
What is the InChIKey of 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The InChIKey is XEUCSJHRJHSRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-11-5-6-12(2)14(9-11)24(20,21)17-7-8-22-15-10-13(3)18-16(19-15)23-4/h5-6,9-10,17H,7-8H2,1-4H3.
What are the key properties of 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide has a molecular weight of 367.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is sourced from PubChem (CID 659847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).