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

C25H26ClN3O5S — CID 46071610

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

3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 46071610) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• PubChem CID: 46071610
• Molecular Formula: C25H26ClN3O5S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.13
• IUPAC Name: 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
• SMILES: COc1ccc(CN2CCCN(c3ccc(OC)cc3NS(=O)(=O)c3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C25H26ClN3O5S/c1-33-20-9-7-18(8-10-20)17-28-13-4-14-29(25(28)30)24-12-11-21(34-2)16-23(24)27-35(31,32)22-6-3-5-19(26)15-22/h3,5-12,15-16,27H,4,13-14,17H2,1-2H3
• InChIKey: DFTQBIBFBDKSLG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 46071610) is 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is COc1ccc(CN2CCCN(c3ccc(OC)cc3NS(=O)(=O)c3cccc(Cl)c3)C2=O)cc1.

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

The InChIKey is DFTQBIBFBDKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-33-20-9-7-18(8-10-20)17-28-13-4-14-29(25(28)30)24-12-11-21(34-2)16-23(24)27-35(31,32)22-6-3-5-19(26)15-22/h3,5-12,15-16,27H,4,13-14,17H2,1-2H3.

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

3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 516.02 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46071610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).