N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide

C29H31N5O7S3 — CID 135907832

About N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide (PubChem CID 135907832) has the molecular formula C29H31N5O7S3 and a molecular weight of 657.80 g/mol. Its IUPAC name is N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide
• PubChem CID: 135907832
• Molecular Formula: C29H31N5O7S3
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.14
• IUPAC Name: N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide
• SMILES: CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(COCc4ccccc4)S(C)(=O)=O)ccc3N2)c1=O
• InChI: InChI=1S/C29H31N5O7S3/c1-19(2)13-14-33-29(36)25(27(35)26(31-33)23-10-7-15-42-23)28-30-22-12-11-21(16-24(22)44(39,40)32-28)34(43(3,37)38)18-41-17-20-8-5-4-6-9-20/h4-12,15-16,19,35H,13-14,17-18H2,1-3H3,(H,30,32)
• InChIKey: LYMXKBMKCGDGGV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 160.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide?

The IUPAC name of N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide (CID 135907832) is N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide.

What is the SMILES notation for N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide?

The canonical SMILES for N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide is CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(COCc4ccccc4)S(C)(=O)=O)ccc3N2)c1=O.

What is the InChIKey of N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide?

The InChIKey is LYMXKBMKCGDGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O7S3/c1-19(2)13-14-33-29(36)25(27(35)26(31-33)23-10-7-15-42-23)28-30-22-12-11-21(16-24(22)44(39,40)32-28)34(43(3,37)38)18-41-17-20-8-5-4-6-9-20/h4-12,15-16,19,35H,13-14,17-18H2,1-3H3,(H,30,32).

What are the key properties of N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide?

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide has a molecular weight of 657.80 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide is sourced from PubChem (CID 135907832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).