N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide

C21H22N6O2S — CID 122293227

IUPACN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide
SMILESCc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cccc4ccccc34)nn2)n1
InChIInChI=1S/C21H22N6O2S/c1-15-14-16(2)27(26-15)21-11-10-20(24-25-21)22-12-13-23-30(28,29)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,14,23H,12-13H2,1-2H3,(H,22,24)
InChIKeyWFHLPZPDHIVBEN-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide (PubChem CID 122293227) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide
PubChem CID122293227
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide
SMILESCc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cccc4ccccc34)nn2)n1
InChIInChI=1S/C21H22N6O2S/c1-15-14-16(2)27(26-15)21-11-10-20(24-25-21)22-12-13-23-30(28,29)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,14,23H,12-13H2,1-2H3,(H,22,24)
InChIKeyWFHLPZPDHIVBEN-UHFFFAOYSA-N
XLogP2.82
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide (CID 122293227) is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide is Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cccc4ccccc34)nn2)n1.
What is the InChIKey of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide?
The InChIKey is WFHLPZPDHIVBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-15-14-16(2)27(26-15)21-11-10-20(24-25-21)22-12-13-23-30(28,29)19-9-5-7-17-6-3-4-8-18(17)19/h3-11,14,23H,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide?
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 122293227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).