3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide

C24H22ClN5O6S3 — CID 174487457

About 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide

3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide (PubChem CID 174487457) has the molecular formula C24H22ClN5O6S3 and a molecular weight of 608.12 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
• PubChem CID: 174487457
• Molecular Formula: C24H22ClN5O6S3
• Molecular Weight: 608.12 g/mol
• Exact Mass: 607.04
• IUPAC Name: 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
• SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4sccc4Cl)ccc3N2)c(O)c2cccnc21
• InChI: InChI=1S/C24H22ClN5O6S3/c1-13(2)7-10-30-22-15(4-3-9-26-22)20(31)19(23(30)32)21-27-17-6-5-14(12-18(17)38(33,34)29-21)28-39(35,36)24-16(25)8-11-37-24/h3-6,8-9,11-13,28,31H,7,10H2,1-2H3,(H,27,29)
• InChIKey: TYPWRYOMLCDSER-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 159.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.12
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide (CID 174487457) is 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide.

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

The canonical SMILES for 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4sccc4Cl)ccc3N2)c(O)c2cccnc21.

What is the InChIKey of 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide?

The InChIKey is TYPWRYOMLCDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O6S3/c1-13(2)7-10-30-22-15(4-3-9-26-22)20(31)19(23(30)32)21-27-17-6-5-14(12-18(17)38(33,34)29-21)28-39(35,36)24-16(25)8-11-37-24/h3-6,8-9,11-13,28,31H,7,10H2,1-2H3,(H,27,29).

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

3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide has a molecular weight of 608.12 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 174487457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).