4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

C21H21N7O3S — CID 122289276

IUPAC4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCCNc3ccc(Nc4ccncc4)nn3)cc2)co1
InChIInChI=1S/C21H21N7O3S/c1-15-25-19(14-31-15)16-2-4-18(5-3-16)32(29,30)24-13-12-23-20-6-7-21(28-27-20)26-17-8-10-22-11-9-17/h2-11,14,24H,12-13H2,1H3,(H,23,27)(H,22,26,28)
InChIKeyNUHPJXCWIDPFSJ-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.97
Rot. Bonds9

About 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122289276) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID122289276
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCCNc3ccc(Nc4ccncc4)nn3)cc2)co1
InChIInChI=1S/C21H21N7O3S/c1-15-25-19(14-31-15)16-2-4-18(5-3-16)32(29,30)24-13-12-23-20-6-7-21(28-27-20)26-17-8-10-22-11-9-17/h2-11,14,24H,12-13H2,1H3,(H,23,27)(H,22,26,28)
InChIKeyNUHPJXCWIDPFSJ-UHFFFAOYSA-N
XLogP2.97
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065135
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289273
5-chloro-2-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289230
N-[2-(cycloheptylamino)ethyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 119987178
N-[2-(azepan-1-yl)ethyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 22583158
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122289528
N-(3-ethoxy-2,2-dimethylpropyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 126802730
4-(2-methyl-1,3-oxazol-4-yl)-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 56805930
5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065174
N-[3-(3-chlorophenyl)-3-hydroxypropyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 91624416

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (CID 122289276) is 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is Cc1nc(-c2ccc(S(=O)(=O)NCCNc3ccc(Nc4ccncc4)nn3)cc2)co1.
What is the InChIKey of 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is NUHPJXCWIDPFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-15-25-19(14-31-15)16-2-4-18(5-3-16)32(29,30)24-13-12-23-20-6-7-21(28-27-20)26-17-8-10-22-11-9-17/h2-11,14,24H,12-13H2,1H3,(H,23,27)(H,22,26,28).
What are the key properties of 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 451.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-oxazol-4-yl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122289276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).