(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C20H22N4O4S2 — CID 52904241

IUPAC(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@@H](Cn1nc(-c2cccs2)ccc1=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N4O4S2/c1-14(13-24-19(25)9-8-17(23-24)18-3-2-12-29-18)20(26)22-11-10-15-4-6-16(7-5-15)30(21,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H2,21,27,28)/t14-/m0/s1
InChIKeyXNNCFLDMFTWHAO-AWEZNQCLSA-N
MW446.55 g/mol
LogP1.61
Rot. Bonds8

About (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 52904241) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID52904241
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@@H](Cn1nc(-c2cccs2)ccc1=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H22N4O4S2/c1-14(13-24-19(25)9-8-17(23-24)18-3-2-12-29-18)20(26)22-11-10-15-4-6-16(7-5-15)30(21,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H2,21,27,28)/t14-/m0/s1
InChIKeyXNNCFLDMFTWHAO-AWEZNQCLSA-N
XLogP1.61
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanoyl]amino]benzamide
CID 52992139
2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 121076871
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 121034554
N-[2-(4-sulfamoylphenyl)ethyl]-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270177
N-[2-(4-sulfamoylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18272294
ethyl 2-[2-[[(2R)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 52904256
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155899837
2-(4-methylphenyl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]propanamide
CID 16675150
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 16885174
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 52904241) is (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is C[C@@H](Cn1nc(-c2cccs2)ccc1=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is XNNCFLDMFTWHAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14(13-24-19(25)9-8-17(23-24)18-3-2-12-29-18)20(26)22-11-10-15-4-6-16(7-5-15)30(21,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)(H2,21,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
(2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 52904241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).