N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C14H16ClN3O3S3 — CID 162396798

IUPACN-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCSc1nc(Cl)cc(CS(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C14H16ClN3O3S3/c1-10-4-6-12(7-5-10)24(20,21)18-23(3,19)9-11-8-13(15)17-14(16-11)22-2/h4-8H,9H2,1-3H3
InChIKeyVNVGPUOKYHHBLU-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.15
Rot. Bonds5

About N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 162396798) has the molecular formula C14H16ClN3O3S3 and a molecular weight of 405.95 g/mol. Its IUPAC name is N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID162396798
Molecular FormulaC14H16ClN3O3S3
Molecular Weight405.95 g/mol
Exact Mass405.00
IUPAC NameN-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCSc1nc(Cl)cc(CS(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C14H16ClN3O3S3/c1-10-4-6-12(7-5-10)24(20,21)18-23(3,19)9-11-8-13(15)17-14(16-11)22-2/h4-8H,9H2,1-3H3
InChIKeyVNVGPUOKYHHBLU-UHFFFAOYSA-N
XLogP3.15
TPSA89.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 162396798) is N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CSc1nc(Cl)cc(CS(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is VNVGPUOKYHHBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S3/c1-10-4-6-12(7-5-10)24(20,21)18-23(3,19)9-11-8-13(15)17-14(16-11)22-2/h4-8H,9H2,1-3H3.
What are the key properties of N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 405.95 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162396798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).