4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

C25H26ClN3O3S — CID 42869228

About 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 42869228) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• PubChem CID: 42869228
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• SMILES: Cc1cc(C)cc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)C2=O)c1
• InChI: InChI=1S/C25H26ClN3O3S/c1-18-13-19(2)15-20(14-18)17-28-11-4-12-29(25(28)30)23-6-3-5-22(16-23)27-33(31,32)24-9-7-21(26)8-10-24/h3,5-10,13-16,27H,4,11-12,17H2,1-2H3
• InChIKey: OATUYGUFOAAEMF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 42869228) is 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is Cc1cc(C)cc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)C2=O)c1.

What is the InChIKey of 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?

The InChIKey is OATUYGUFOAAEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-18-13-19(2)15-20(14-18)17-28-11-4-12-29(25(28)30)23-6-3-5-22(16-23)27-33(31,32)24-9-7-21(26)8-10-24/h3,5-10,13-16,27H,4,11-12,17H2,1-2H3.

What are the key properties of 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?

4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 42869228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).