4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid

C27H26N6O8S2 — CID 135410976

About 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid

4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid (PubChem CID 135410976) has the molecular formula C27H26N6O8S2 and a molecular weight of 626.67 g/mol. Its IUPAC name is 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid
• PubChem CID: 135410976
• Molecular Formula: C27H26N6O8S2
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.13
• IUPAC Name: 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid
• SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc3N2)c(O)c2cccnc21
• InChI: InChI=1S/C27H26N6O8S2/c1-15(2)11-13-33-25-19(4-3-12-28-25)23(34)22(26(33)35)24-29-20-10-9-18(14-21(20)42(38,39)32-24)31-43(40,41)30-17-7-5-16(6-8-17)27(36)37/h3-10,12,14-15,30-31,34H,11,13H2,1-2H3,(H,29,32)(H,36,37)
• InChIKey: IGGVHKFXCOTQGN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 209.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid?

The IUPAC name of 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid (CID 135410976) is 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid.

What is the SMILES notation for 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid?

The canonical SMILES for 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc3N2)c(O)c2cccnc21.

What is the InChIKey of 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid?

The InChIKey is IGGVHKFXCOTQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O8S2/c1-15(2)11-13-33-25-19(4-3-12-28-25)23(34)22(26(33)35)24-29-20-10-9-18(14-21(20)42(38,39)32-24)31-43(40,41)30-17-7-5-16(6-8-17)27(36)37/h3-10,12,14-15,30-31,34H,11,13H2,1-2H3,(H,29,32)(H,36,37).

What are the key properties of 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid?

4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid has a molecular weight of 626.67 g/mol, XLogP of 3.18, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoic acid is sourced from PubChem (CID 135410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).