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

C24H28N4O6S3 — CID 71097630

IUPACN-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCCCC(CC)Cn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
InChIInChI=1S/C24H28N4O6S3/c1-4-7-15(5-2)13-28-24(30)21(23(29)22(26-28)19-8-6-11-35-19)18-14-37(33,34)20-12-16(27-36(3,31)32)9-10-17(20)25-18/h6,8-12,14-15,25,27,29H,4-5,7,13H2,1-3H3
InChIKeyLZUANHZZMZJTJR-UHFFFAOYSA-N
MW564.71 g/mol
LogP4.07
Rot. Bonds9

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

N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 71097630) has the molecular formula C24H28N4O6S3 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID71097630
Molecular FormulaC24H28N4O6S3
Molecular Weight564.71 g/mol
Exact Mass564.12
IUPAC NameN-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCCCC(CC)Cn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
InChIInChI=1S/C24H28N4O6S3/c1-4-7-15(5-2)13-28-24(30)21(23(29)22(26-28)19-8-6-11-35-19)18-14-37(33,34)20-12-16(27-36(3,31)32)9-10-17(20)25-18/h6,8-12,14-15,25,27,29H,4-5,7,13H2,1-3H3
InChIKeyLZUANHZZMZJTJR-UHFFFAOYSA-N
XLogP4.07
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 71097630) is N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CCCC(CC)Cn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O.
What is the InChIKey of N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is LZUANHZZMZJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S3/c1-4-7-15(5-2)13-28-24(30)21(23(29)22(26-28)19-8-6-11-35-19)18-14-37(33,34)20-12-16(27-36(3,31)32)9-10-17(20)25-18/h6,8-12,14-15,25,27,29H,4-5,7,13H2,1-3H3.
What are the key properties of N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 564.71 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 71097630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).