4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide

C13H13ClN4O3S2 — CID 46916274

IUPAC4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
InChIKeyNPWLBLGDDVPXFE-UHFFFAOYSA-N
MW372.86 g/mol
LogP1.92
Rot. Bonds6

About 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 46916274) has the molecular formula C13H13ClN4O3S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID46916274
Molecular FormulaC13H13ClN4O3S2
Molecular Weight372.86 g/mol
Exact Mass372.01
IUPAC Name4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
InChIKeyNPWLBLGDDVPXFE-UHFFFAOYSA-N
XLogP1.92
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 46916274) is 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide is CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is NPWLBLGDDVPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18).
What are the key properties of 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 372.86 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 46916274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).