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

C25H27N3O3S — CID 42869290

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

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 42869290) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• PubChem CID: 42869290
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• SMILES: Cc1ccc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccccc4)c3)C2=O)cc1C
• InChI: InChI=1S/C25H27N3O3S/c1-19-12-13-21(16-20(19)2)18-27-14-7-15-28(25(27)29)23-9-6-8-22(17-23)26-32(30,31)24-10-4-3-5-11-24/h3-6,8-13,16-17,26H,7,14-15,18H2,1-2H3
• InChIKey: QVIYBJGLHCDCGC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 42869290) is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is Cc1ccc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccccc4)c3)C2=O)cc1C.

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

The InChIKey is QVIYBJGLHCDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-19-12-13-21(16-20(19)2)18-27-14-7-15-28(25(27)29)23-9-6-8-22(17-23)26-32(30,31)24-10-4-3-5-11-24/h3-6,8-13,16-17,26H,7,14-15,18H2,1-2H3.

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

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 449.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 42869290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).