3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide

C17H18ClFN6O2S — CID 122293201

IUPAC3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)nn2)n1
InChIInChI=1S/C17H18ClFN6O2S/c1-11-9-12(2)25(24-11)17-6-5-16(22-23-17)20-7-8-21-28(26,27)13-3-4-15(19)14(18)10-13/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22)
InChIKeyMIBOAJJABMTCOY-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.46
Rot. Bonds7

About 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide

3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 122293201) has the molecular formula C17H18ClFN6O2S and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide
PubChem CID122293201
Molecular FormulaC17H18ClFN6O2S
Molecular Weight424.89 g/mol
Exact Mass424.09
IUPAC Name3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)nn2)n1
InChIInChI=1S/C17H18ClFN6O2S/c1-11-9-12(2)25(24-11)17-6-5-16(22-23-17)20-7-8-21-28(26,27)13-3-4-15(19)14(18)10-13/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22)
InChIKeyMIBOAJJABMTCOY-UHFFFAOYSA-N
XLogP2.46
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 122293264
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122293202
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 16654431
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122293009
2,4-dichloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-methylbenzenesulfonamide
CID 122293208
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 56699508
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122293227
2-cyano-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122293263
N-[4-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122293238
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
3-fluoro-4-methoxy-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122323958

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide (CID 122293201) is 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide is Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccc(F)c(Cl)c3)nn2)n1.
What is the InChIKey of 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is MIBOAJJABMTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2S/c1-11-9-12(2)25(24-11)17-6-5-16(22-23-17)20-7-8-21-28(26,27)13-3-4-15(19)14(18)10-13/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22).
What are the key properties of 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 424.89 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122293201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).