4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine

C20H23N5O3S2 — CID 16603039

IUPAC4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESCc1cc(C)n(-c2ccc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nn2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-12-16(2)25(23-15)19-6-7-20(22-21-19)29-14-17-4-3-5-18(13-17)30(26,27)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZYQKWKVMFBYVKJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.59
Rot. Bonds6

About 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine

4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (PubChem CID 16603039) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
PubChem CID16603039
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESCc1cc(C)n(-c2ccc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nn2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-12-16(2)25(23-15)19-6-7-20(22-21-19)29-14-17-4-3-5-18(13-17)30(26,27)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZYQKWKVMFBYVKJ-UHFFFAOYSA-N
XLogP2.59
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 30516335
4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 26010372
4-[3-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17463516
4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7665865
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428263
4-[3-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]phenyl]sulfonylmorpholine
CID 7465712
(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775921
4-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 4821489
4-[3-[(3,3-dimethylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 169307366
3-(3,5-dimethylpyrazol-1-yl)-6-(2-methylpropylsulfanyl)pyridazine
CID 121031284

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (CID 16603039) is 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is Cc1cc(C)n(-c2ccc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nn2)n1.
What is the InChIKey of 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The InChIKey is ZYQKWKVMFBYVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-15-12-16(2)25(23-15)19-6-7-20(22-21-19)29-14-17-4-3-5-18(13-17)30(26,27)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine has a molecular weight of 445.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 16603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).