N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide

C27H35N5O9S3 — CID 90717801

About N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide

N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide (PubChem CID 90717801) has the molecular formula C27H35N5O9S3 and a molecular weight of 669.80 g/mol. Its IUPAC name is N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide
• PubChem CID: 90717801
• Molecular Formula: C27H35N5O9S3
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.16
• IUPAC Name: N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide
• SMILES: CON(C)CCS(=O)(=O)NC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C27H35N5O9S3/c1-17(2)12-13-27(31-43(37,38)15-14-32(3)41-4)20-9-7-6-8-19(20)24(33)23(25(27)34)26-28-21-11-10-18(29-42(5,35)36)16-22(21)44(39,40)30-26/h6-11,16-17,23,29,31H,12-15H2,1-5H3,(H,28,30)
• InChIKey: NXJSLWVWEHUKJB-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 197.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide?

The IUPAC name of N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide (CID 90717801) is N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide.

What is the SMILES notation for N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide?

The canonical SMILES for N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide is CON(C)CCS(=O)(=O)NC1(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-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide?

The InChIKey is NXJSLWVWEHUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O9S3/c1-17(2)12-13-27(31-43(37,38)15-14-32(3)41-4)20-9-7-6-8-19(20)24(33)23(25(27)34)26-28-21-11-10-18(29-42(5,35)36)16-22(21)44(39,40)30-26/h6-11,16-17,23,29,31H,12-15H2,1-5H3,(H,28,30).

What are the key properties of N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide?

N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide has a molecular weight of 669.80 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]-2-[methoxy(methyl)amino]ethanesulfonamide is sourced from PubChem (CID 90717801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).