N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C28H25FN4O6S2 — CID 71470375

About N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 71470375) has the molecular formula C28H25FN4O6S2 and a molecular weight of 596.66 g/mol. Its IUPAC name is N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 71470375
• Molecular Formula: C28H25FN4O6S2
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.12
• IUPAC Name: N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-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]3C4C5C6C7C5C(C7C64)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C28H25FN4O6S2/c1-40(36,37)31-12-6-7-13-14(8-12)41(38,39)32-27(30-13)24-26(34)23-21-17-15-16-19(17)22(20(16)18(15)21)25(23)33(28(24)35)9-10-2-4-11(29)5-3-10/h2-8,15-25,31H,9H2,1H3,(H,30,32)/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25+/m1/s1
• InChIKey: ZHGBGXWJJUAHLX-QRBRVVLJSA-N
• XLogP: 1.92
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	1.92
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-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 71470375) is N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-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]3C4C5C6C7C5C(C7C64)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is ZHGBGXWJJUAHLX-QRBRVVLJSA-N. The full InChI is InChI=1S/C28H25FN4O6S2/c1-40(36,37)31-12-6-7-13-14(8-12)41(38,39)32-27(30-13)24-26(34)23-21-17-15-16-19(17)22(20(16)18(15)21)25(23)33(28(24)35)9-10-2-4-11(29)5-3-10/h2-8,15-25,31H,9H2,1H3,(H,30,32)/t15?,16?,17?,18?,19?,20?,21?,22?,23-,24?,25+/m1/s1.

What are the key properties of N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 596.66 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,10S)-11-[(4-fluorophenyl)methyl]-12,14-dioxo-11-azahexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradecan-13-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 71470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).