4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

C22H17Cl2N5O4S — CID 6405623

IUPAC4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
SMILESCCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1
InChIInChI=1S/C22H17Cl2N5O4S/c1-2-13-3-7-15(8-4-13)29-21(30)19(24)20(22(29)31)25-14-5-9-16(10-6-14)34(32,33)28-18-12-11-17(23)26-27-18/h3-12,25H,2H2,1H3,(H,27,28)
InChIKeyXGEQORZJXMFPTC-UHFFFAOYSA-N
MW518.38 g/mol
LogP3.93
Rot. Bonds7

About 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (PubChem CID 6405623) has the molecular formula C22H17Cl2N5O4S and a molecular weight of 518.38 g/mol. Its IUPAC name is 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
PubChem CID6405623
Molecular FormulaC22H17Cl2N5O4S
Molecular Weight518.38 g/mol
Exact Mass517.04
IUPAC Name4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
SMILESCCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1
InChIInChI=1S/C22H17Cl2N5O4S/c1-2-13-3-7-15(8-4-13)29-21(30)19(24)20(22(29)31)25-14-5-9-16(10-6-14)34(32,33)28-18-12-11-17(23)26-27-18/h3-12,25H,2H2,1H3,(H,27,28)
InChIKeyXGEQORZJXMFPTC-UHFFFAOYSA-N
XLogP3.93
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 6405701
4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 6405689
N-[6-(4-ethylanilino)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 113046757
3-chloro-N-[6-(4-ethylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113046777
N-[6-(3-chloroanilino)pyridazin-3-yl]-4-ethylbenzenesulfonamide
CID 113047503
3-chloro-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 719758
N-(6-chloropyridazin-3-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzenesulfonamide
CID 7574897
N-[6-(2-chloroanilino)pyridazin-3-yl]-4-ethylbenzenesulfonamide
CID 113047417
2-[4-[(6-chloropyridazin-3-yl)amino]phenyl]isoindole-1,3-dione
CID 168518113
4-ethyl-N-[6-(propan-2-ylamino)pyridazin-3-yl]benzenesulfonamide
CID 113037996
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (CID 6405623) is 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is CCc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1.
What is the InChIKey of 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?
The InChIKey is XGEQORZJXMFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O4S/c1-2-13-3-7-15(8-4-13)29-21(30)19(24)20(22(29)31)25-14-5-9-16(10-6-14)34(32,33)28-18-12-11-17(23)26-27-18/h3-12,25H,2H2,1H3,(H,27,28).
What are the key properties of 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?
4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide has a molecular weight of 518.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 6405623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).