N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide

C23H26F2N4O5S — CID 67066534

About N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide

N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide (PubChem CID 67066534) has the molecular formula C23H26F2N4O5S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
• PubChem CID: 67066534
• Molecular Formula: C23H26F2N4O5S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
• SMILES: COc1c(-c2cc(F)c(C=NNS(C)(=O)=O)c(F)c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
• InChI: InChI=1S/C23H26F2N4O5S/c1-23(2,3)17-11-14(29-7-6-20(30)27-22(29)31)10-15(21(17)34-4)13-8-18(24)16(19(25)9-13)12-26-28-35(5,32)33/h8-12,28H,6-7H2,1-5H3,(H,27,30,31)
• InChIKey: BVXIEDGTRFZWHA-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide?

The IUPAC name of N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide (CID 67066534) is N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide.

What is the SMILES notation for N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide?

The canonical SMILES for N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide is COc1c(-c2cc(F)c(C=NNS(C)(=O)=O)c(F)c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C.

What is the InChIKey of N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide?

The InChIKey is BVXIEDGTRFZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5S/c1-23(2,3)17-11-14(29-7-6-20(30)27-22(29)31)10-15(21(17)34-4)13-8-18(24)16(19(25)9-13)12-26-28-35(5,32)33/h8-12,28H,6-7H2,1-5H3,(H,27,30,31).

What are the key properties of N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide?

N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide has a molecular weight of 508.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide is sourced from PubChem (CID 67066534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).