3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide

C12H14N4O3S2 — CID 135952294

IUPAC3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2nc(C)cc(=O)[nH]2)c(N)c1
InChIInChI=1S/C12H14N4O3S2/c1-7-5-11(17)16-12(15-7)20-10-4-3-8(6-9(10)13)21(18,19)14-2/h3-6,14H,13H2,1-2H3,(H,15,16,17)
InChIKeyOWOQGPPEPABYKW-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.72
Rot. Bonds4

About 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide

3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide (PubChem CID 135952294) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
PubChem CID135952294
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2nc(C)cc(=O)[nH]2)c(N)c1
InChIInChI=1S/C12H14N4O3S2/c1-7-5-11(17)16-12(15-7)20-10-4-3-8(6-9(10)13)21(18,19)14-2/h3-6,14H,13H2,1-2H3,(H,15,16,17)
InChIKeyOWOQGPPEPABYKW-UHFFFAOYSA-N
XLogP0.72
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide
CID 62409165
3-amino-N-methyl-4-pyrazin-2-ylsulfanylbenzenesulfonamide
CID 63380836
3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 43449360
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135933637
2-[(5-amino-1H-indazol-6-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136728223
4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 82902671
4-amino-N-ethyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135987401
N,3-dimethyl-4-propan-2-ylbenzenesulfonamide
CID 70996925
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135964006
4-amino-N-methyl-3-propan-2-ylsulfanylbenzenesulfonamide
CID 82901190

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide (CID 135952294) is 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2nc(C)cc(=O)[nH]2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The InChIKey is OWOQGPPEPABYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7-5-11(17)16-12(15-7)20-10-4-3-8(6-9(10)13)21(18,19)14-2/h3-6,14H,13H2,1-2H3,(H,15,16,17).
What are the key properties of 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 135952294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).