5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide

C18H18ClN3O3S2 — CID 42138856

IUPAC5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-13-3-5-14(6-4-13)15-7-9-17(23)22(21-15)12-2-11-20-27(24,25)18-10-8-16(19)26-18/h3-10,20H,2,11-12H2,1H3
InChIKeyLRHDPFHUYGXTLP-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.30
Rot. Bonds7

About 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide

5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide (PubChem CID 42138856) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide
PubChem CID42138856
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-13-3-5-14(6-4-13)15-7-9-17(23)22(21-15)12-2-11-20-27(24,25)18-10-8-16(19)26-18/h3-10,20H,2,11-12H2,1H3
InChIKeyLRHDPFHUYGXTLP-UHFFFAOYSA-N
XLogP3.30
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-N-{3-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}thiophene-2-sulfonamide
CID 25881960
5-chloro-N-{3-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}thiophene-2-sulfonamide
CID 25881962
N-(3-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propyl)thiophene-2-sulfonamide
CID 42138872
N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-2-phenylethanesulfonamide
CID 16905827
2-[3-(5-methyl-2-thienylsulfonylamino)propyl]-6-phenyl-3(2H)-pyridazinone
CID 25881873
N-(3-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)propyl)thiophene-2-sulfonamide
CID 42138852
N-(3-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)propyl)-5-ethylthiophene-2-sulfonamide
CID 42138860
3-chloro-4-fluoro-N-(3-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)propyl)benzenesulfonamide
CID 25881900
5-chloro-N-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)thiophene-2-sulfonamide
CID 41241436
N-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)-5-methylthiophene-2-sulfonamide
CID 41241443
5-ethyl-N-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)thiophene-2-sulfonamide
CID 41241434
N-(2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl)thiophene-2-sulfonamide
CID 16820339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide (CID 42138856) is 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide is Cc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide?
The InChIKey is LRHDPFHUYGXTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-13-3-5-14(6-4-13)15-7-9-17(23)22(21-15)12-2-11-20-27(24,25)18-10-8-16(19)26-18/h3-10,20H,2,11-12H2,1H3.
What are the key properties of 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide?
5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide has a molecular weight of 423.95 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 42138856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).