ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate

C16H17Cl2N3O5S — CID 43053510

IUPACethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C16H17Cl2N3O5S/c1-2-26-14(22)4-3-9-20-27(24,25)12-7-5-11(6-8-12)21-16(23)15(18)13(17)10-19-21/h5-8,10,20H,2-4,9H2,1H3
InChIKeyTURXNZUAAREUIZ-UHFFFAOYSA-N
MW434.30 g/mol
LogP2.16
Rot. Bonds8

About ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate

ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate (PubChem CID 43053510) has the molecular formula C16H17Cl2N3O5S and a molecular weight of 434.30 g/mol. Its IUPAC name is ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
PubChem CID43053510
Molecular FormulaC16H17Cl2N3O5S
Molecular Weight434.30 g/mol
Exact Mass433.03
IUPAC Nameethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C16H17Cl2N3O5S/c1-2-26-14(22)4-3-9-20-27(24,25)12-7-5-11(6-8-12)21-16(23)15(18)13(17)10-19-21/h5-8,10,20H,2-4,9H2,1H3
InChIKeyTURXNZUAAREUIZ-UHFFFAOYSA-N
XLogP2.16
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
CID 31689260
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 55559930
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 55681994
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 46556556
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 55895359
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(2,3-dihydroindol-1-yl)propyl]benzenesulfonamide
CID 37309220
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
ethyl 3-[(6-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 60730690
2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069586
3-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]benzamide
CID 24662736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate (CID 43053510) is ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate?
The InChIKey is TURXNZUAAREUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5S/c1-2-26-14(22)4-3-9-20-27(24,25)12-7-5-11(6-8-12)21-16(23)15(18)13(17)10-19-21/h5-8,10,20H,2-4,9H2,1H3.
What are the key properties of ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate?
ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate has a molecular weight of 434.30 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 43053510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).