N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C20H20F2N4O6S — CID 155145760

About N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 155145760) has the molecular formula C20H20F2N4O6S and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 155145760
• Molecular Formula: C20H20F2N4O6S
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.11
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: CS(=O)(=O)N1CCN2CC(C1)n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
• InChI: InChI=1S/C20H20F2N4O6S/c1-33(31,32)25-5-4-24-8-13(9-25)26-10-14(17(27)18(28)16(26)20(24)30)19(29)23-7-11-2-3-12(21)6-15(11)22/h2-3,6,10,13,28H,4-5,7-9H2,1H3,(H,23,29)
• InChIKey: CMGSFRPHYDKWHM-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 129.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 155145760) is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CS(=O)(=O)N1CCN2CC(C1)n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is CMGSFRPHYDKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O6S/c1-33(31,32)25-5-4-24-8-13(9-25)26-10-14(17(27)18(28)16(26)20(24)30)19(29)23-7-11-2-3-12(21)6-15(11)22/h2-3,6,10,13,28H,4-5,7-9H2,1H3,(H,23,29).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155145760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).