4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

C21H26N6O2S — CID 121065135

IUPAC4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1
InChIInChI=1S/C21H26N6O2S/c1-21(2,3)16-4-6-18(7-5-16)30(28,29)24-15-14-23-19-8-9-20(27-26-19)25-17-10-12-22-13-11-17/h4-13,24H,14-15H2,1-3H3,(H,23,26)(H,22,25,27)
InChIKeyXATFDRROIJTOOL-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.30
Rot. Bonds8

About 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121065135) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID121065135
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1
InChIInChI=1S/C21H26N6O2S/c1-21(2,3)16-4-6-18(7-5-16)30(28,29)24-15-14-23-19-8-9-20(27-26-19)25-17-10-12-22-13-11-17/h4-13,24H,14-15H2,1-3H3,(H,23,26)(H,22,25,27)
InChIKeyXATFDRROIJTOOL-UHFFFAOYSA-N
XLogP3.30
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289273
4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289276
5-chloro-2-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289230
1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065174
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42111935
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289528
4-acetyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289215
4-pyrazol-1-yl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289030
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
N-[6-(4-tert-butylanilino)pyridazin-3-yl]methanesulfonamide
CID 113047127

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (CID 121065135) is 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is XATFDRROIJTOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-21(2,3)16-4-6-18(7-5-16)30(28,29)24-15-14-23-19-8-9-20(27-26-19)25-17-10-12-22-13-11-17/h4-13,24H,14-15H2,1-3H3,(H,23,26)(H,22,25,27).
What are the key properties of 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 426.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121065135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).