N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide

C21H20N4O4S — CID 135567317

IUPACN-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1
InChIInChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
InChIKeyYYFWVXHZOKCWDD-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.78
Rot. Bonds6

About N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide

N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide (PubChem CID 135567317) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
PubChem CID135567317
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1
InChIInChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
InChIKeyYYFWVXHZOKCWDD-UHFFFAOYSA-N
XLogP3.78
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide?
The IUPAC name of N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide (CID 135567317) is N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1.
What is the InChIKey of N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide?
The InChIKey is YYFWVXHZOKCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26).
What are the key properties of N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide?
N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide is sourced from PubChem (CID 135567317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).