4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide

C13H16N4O2S2 — CID 82902678

IUPAC4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ncc(C)cn2)c1
InChIInChI=1S/C13H16N4O2S2/c1-3-17-21(18,19)10-4-5-11(14)12(6-10)20-13-15-7-9(2)8-16-13/h4-8,17H,3,14H2,1-2H3
InChIKeyGOBILTFKWJWFOW-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.82
Rot. Bonds5

About 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide

4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide (PubChem CID 82902678) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
PubChem CID82902678
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ncc(C)cn2)c1
InChIInChI=1S/C13H16N4O2S2/c1-3-17-21(18,19)10-4-5-11(14)12(6-10)20-13-15-7-9(2)8-16-13/h4-8,17H,3,14H2,1-2H3
InChIKeyGOBILTFKWJWFOW-UHFFFAOYSA-N
XLogP1.82
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
CID 82902204
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 82902671
4-amino-N-ethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzenesulfonamide
CID 82901187
4-amino-N-ethyl-3-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 82901626
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
CID 82901263
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-amino-N-ethyl-3-(3-methylbutan-2-yloxy)benzenesulfonamide
CID 82901044
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide (CID 82902678) is 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(Sc2ncc(C)cn2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide?
The InChIKey is GOBILTFKWJWFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-17-21(18,19)10-4-5-11(14)12(6-10)20-13-15-7-9(2)8-16-13/h4-8,17H,3,14H2,1-2H3.
What are the key properties of 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide?
4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 82902678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).