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

C22H21N5O6S3 — CID 140531266

IUPACN-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC3CC3)c1=O)N2
InChIInChI=1S/C22H21N5O6S3/c1-2-35(30,31)25-14-7-8-15-17(12-14)36(32,33)26-21(23-15)18-20(28)19(16-4-3-11-34-16)24-27(22(18)29)10-9-13-5-6-13/h2-4,7-8,11-13,25,28H,1,5-6,9-10H2,(H,23,26)
InChIKeyXOFAWGWZCADMFF-UHFFFAOYSA-N
MW547.64 g/mol
LogP2.92
Rot. Bonds8

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

N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide (PubChem CID 140531266) has the molecular formula C22H21N5O6S3 and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide
PubChem CID140531266
Molecular FormulaC22H21N5O6S3
Molecular Weight547.64 g/mol
Exact Mass547.07
IUPAC NameN-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC3CC3)c1=O)N2
InChIInChI=1S/C22H21N5O6S3/c1-2-35(30,31)25-14-7-8-15-17(12-14)36(32,33)26-21(23-15)18-20(28)19(16-4-3-11-34-16)24-27(22(18)29)10-9-13-5-6-13/h2-4,7-8,11-13,25,28H,1,5-6,9-10H2,(H,23,26)
InChIKeyXOFAWGWZCADMFF-UHFFFAOYSA-N
XLogP2.92
TPSA159.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide with MolForge

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Related Compounds

5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one
CID 143717751
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]propane-2-sulfonamide
CID 135907975
5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
CID 143717710
4-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
CID 135874069
2-(2-cyclopropylethyl)-5-hydroxy-6-thiophen-2-yl-4-(1,1,7-trihydroxy-4H-1,2,4-benzotriazin-1-ium-3-yl)pyridazin-3-one
CID 163990204
N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135907885
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanamide
CID 135874062
2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
CID 143247299
N-[3-[6-tert-butyl-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]cyclopropanesulfonamide
CID 135907846
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
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
N-[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[2-(cyclopropylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[2-(3,3-dimethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;methane
CID 157474115

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide?
The IUPAC name of N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide (CID 140531266) is N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide?
The canonical SMILES for N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC3CC3)c1=O)N2.
What is the InChIKey of N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide?
The InChIKey is XOFAWGWZCADMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6S3/c1-2-35(30,31)25-14-7-8-15-17(12-14)36(32,33)26-21(23-15)18-20(28)19(16-4-3-11-34-16)24-27(22(18)29)10-9-13-5-6-13/h2-4,7-8,11-13,25,28H,1,5-6,9-10H2,(H,23,26).
What are the key properties of N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide?
N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide has a molecular weight of 547.64 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide is sourced from PubChem (CID 140531266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).