N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide

C24H23F2N3O3S — CID 42869152

About N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide

N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 42869152) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide
• PubChem CID: 42869152
• Molecular Formula: C24H23F2N3O3S
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.14
• IUPAC Name: N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide
• SMILES: Cc1cccc(S(=O)(=O)Nc2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)c1
• InChI: InChI=1S/C24H23F2N3O3S/c1-17-4-2-5-22(14-17)33(31,32)27-20-7-9-21(10-8-20)29-13-3-12-28(24(29)30)16-18-15-19(25)6-11-23(18)26/h2,4-11,14-15,27H,3,12-13,16H2,1H3
• InChIKey: SSTBAVLQBCGWRC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide (CID 42869152) is N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide.

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

The canonical SMILES for N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)c1.

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

The InChIKey is SSTBAVLQBCGWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-17-4-2-5-22(14-17)33(31,32)27-20-7-9-21(10-8-20)29-13-3-12-28(24(29)30)16-18-15-19(25)6-11-23(18)26/h2,4-11,14-15,27H,3,12-13,16H2,1H3.

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

N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 471.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 42869152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).