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

C26H28FN3O3S — CID 42869291

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

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 42869291) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
• PubChem CID: 42869291
• Molecular Formula: C26H28FN3O3S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccc(C)c(F)c4)c3)C2=O)cc1C
• InChI: InChI=1S/C26H28FN3O3S/c1-18-8-10-21(14-20(18)3)17-29-12-5-13-30(26(29)31)23-7-4-6-22(15-23)28-34(32,33)24-11-9-19(2)25(27)16-24/h4,6-11,14-16,28H,5,12-13,17H2,1-3H3
• InChIKey: WLYGVNMNFSLXKM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.38
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]-3-fluoro-4-methylbenzenesulfonamide?

The IUPAC name of N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide (CID 42869291) is N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(CN2CCCN(c3cccc(NS(=O)(=O)c4ccc(C)c(F)c4)c3)C2=O)cc1C.

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

The InChIKey is WLYGVNMNFSLXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-18-8-10-21(14-20(18)3)17-29-12-5-13-30(26(29)31)23-7-4-6-22(15-23)28-34(32,33)24-11-9-19(2)25(27)16-24/h4,6-11,14-16,28H,5,12-13,17H2,1-3H3.

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

N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 481.59 g/mol, XLogP of 5.38, 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]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 42869291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).