N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide

C20H23N7O3S — CID 56765885

IUPACN-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
InChIInChI=1S/C20H23N7O3S/c1-2-20(28)22-16-3-5-17(6-4-16)31(29,30)27-13-11-25(12-14-27)18-7-8-19(24-23-18)26-10-9-21-15-26/h3-10,15H,2,11-14H2,1H3,(H,22,28)
InChIKeyROSWEQXCQWAKKO-UHFFFAOYSA-N
MW441.52 g/mol
LogP1.52
Rot. Bonds6

About N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide

N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide (PubChem CID 56765885) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide
PubChem CID56765885
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
InChIInChI=1S/C20H23N7O3S/c1-2-20(28)22-16-3-5-17(6-4-16)31(29,30)27-13-11-25(12-14-27)18-7-8-19(24-23-18)26-10-9-21-15-26/h3-10,15H,2,11-14H2,1H3,(H,22,28)
InChIKeyROSWEQXCQWAKKO-UHFFFAOYSA-N
XLogP1.52
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide (CID 56765885) is N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1.
What is the InChIKey of N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is ROSWEQXCQWAKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-2-20(28)22-16-3-5-17(6-4-16)31(29,30)27-13-11-25(12-14-27)18-7-8-19(24-23-18)26-10-9-21-15-26/h3-10,15H,2,11-14H2,1H3,(H,22,28).
What are the key properties of N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide?
N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 441.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 56765885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).