2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide

C15H14Cl3N3O3S — CID 122278260

IUPAC2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3N3O3S/c16-10-7-12(18)14(8-11(10)17)25(23,24)19-5-6-21-15(22)4-3-13(20-21)9-1-2-9/h3-4,7-9,19H,1-2,5-6H2
InChIKeyCRBVAVAFLDSAOJ-UHFFFAOYSA-N
MW422.72 g/mol
LogP3.06
Rot. Bonds6

About 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide

2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 122278260) has the molecular formula C15H14Cl3N3O3S and a molecular weight of 422.72 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
PubChem CID122278260
Molecular FormulaC15H14Cl3N3O3S
Molecular Weight422.72 g/mol
Exact Mass420.98
IUPAC Name2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3N3O3S/c16-10-7-12(18)14(8-11(10)17)25(23,24)19-5-6-21-15(22)4-3-13(20-21)9-1-2-9/h3-4,7-9,19H,1-2,5-6H2
InChIKeyCRBVAVAFLDSAOJ-UHFFFAOYSA-N
XLogP3.06
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3,5-difluorobenzenesulfonamide
CID 122278279
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]ethanesulfonamide
CID 122278193
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122278224
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122278241
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 122278208
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122278206
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122278289
2,4-dichloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-5-methylbenzenesulfonamide
CID 121034014
2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207721
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]acetamide
CID 122277955
3,4-dichloro-N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 41241474
1-(2-chlorophenyl)-3-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]urea
CID 122278171

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide (CID 122278260) is 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide is O=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is CRBVAVAFLDSAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O3S/c16-10-7-12(18)14(8-11(10)17)25(23,24)19-5-6-21-15(22)4-3-13(20-21)9-1-2-9/h3-4,7-9,19H,1-2,5-6H2.
What are the key properties of 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 422.72 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 122278260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).