N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C27H27FN4O6S2 — CID 90823057

About N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90823057) has the molecular formula C27H27FN4O6S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 90823057
• Molecular Formula: C27H27FN4O6S2
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.14
• IUPAC Name: N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(C5CC54)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C27H27FN4O6S2/c1-39(35,36)30-15-6-9-20-21(10-15)40(37,38)31-26(29-20)23-25(33)22-16-7-8-17(19-11-18(16)19)24(22)32(27(23)34)12-13-2-4-14(28)5-3-13/h2-6,9-10,16-19,22-24,30H,7-8,11-12H2,1H3,(H,29,31)/t16?,17?,18?,19?,22-,23?,24+/m1/s1
• InChIKey: USAVMPADCNCJSE-XQOLSDJJSA-N
• XLogP: 2.60
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90823057) is N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(C5CC54)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is USAVMPADCNCJSE-XQOLSDJJSA-N. The full InChI is InChI=1S/C27H27FN4O6S2/c1-39(35,36)30-15-6-9-20-21(10-15)40(37,38)31-26(29-20)23-25(33)22-16-7-8-17(19-11-18(16)19)24(22)32(27(23)34)12-13-2-4-14(28)5-3-13/h2-6,9-10,16-19,22-24,30H,7-8,11-12H2,1H3,(H,29,31)/t16?,17?,18?,19?,22-,23?,24+/m1/s1.

What are the key properties of N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 586.67 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90823057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).