N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C30H36N4O8S2 — CID 91188127

About N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91188127) has the molecular formula C30H36N4O8S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 91188127
• Molecular Formula: C30H36N4O8S2
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: COC[C@@H]1CCCN1C(=O)[C@@]1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C30H36N4O8S2/c1-18(2)13-14-30(29(37)34-15-7-8-20(34)17-42-3)22-10-6-5-9-21(22)26(35)25(27(30)36)28-31-23-12-11-19(32-43(4,38)39)16-24(23)44(40,41)33-28/h5-6,9-12,16,18,20,25,32H,7-8,13-15,17H2,1-4H3,(H,31,33)/t20-,25?,30+/m0/s1
• InChIKey: FQKRAVBDBZXQGI-WDSQBQCRSA-N
• XLogP: 2.96
• TPSA: 168.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91188127) is N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is COC[C@@H]1CCCN1C(=O)[C@@]1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is FQKRAVBDBZXQGI-WDSQBQCRSA-N. The full InChI is InChI=1S/C30H36N4O8S2/c1-18(2)13-14-30(29(37)34-15-7-8-20(34)17-42-3)22-10-6-5-9-21(22)26(35)25(27(30)36)28-31-23-12-11-19(32-43(4,38)39)16-24(23)44(40,41)33-28/h5-6,9-12,16,18,20,25,32H,7-8,13-15,17H2,1-4H3,(H,31,33)/t20-,25?,30+/m0/s1.

What are the key properties of N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 644.77 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91188127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).