4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine

C51H45Cl3N6O6S4 — CID 161213363

IUPAC4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1cc(Cl)cc(Sc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c1.Cc1ccc(-c2nnc(Sc3cc(Cl)cc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H24ClN3O3S2.C25H21Cl2N3O3S2/c1-17-13-20(27)16-21(14-17)34-26-23-6-4-3-5-22(23)25(28-29-26)19-8-7-18(2)24(15-19)35(31,32)30-9-11-33-12-10-30;1-16-6-7-17(12-23(16)35(31,32)30-8-10-33-11-9-30)24-21-4-2-3-5-22(21)25(29-28-24)34-20-14-18(26)13-19(27)15-20/h3-8,13-16H,9-12H2,1-2H3;2-7,12-15H,8-11H2,1H3
InChIKeyUWNNGWBYNPLYTN-UHFFFAOYSA-N
MW1072.58 g/mol
LogP11.82
Rot. Bonds10

About 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine

4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine (PubChem CID 161213363) has the molecular formula C51H45Cl3N6O6S4 and a molecular weight of 1072.58 g/mol. Its IUPAC name is 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine
PubChem CID161213363
Molecular FormulaC51H45Cl3N6O6S4
Molecular Weight1072.58 g/mol
Exact Mass1070.13
IUPAC Name4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine
SMILESCc1cc(Cl)cc(Sc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c1.Cc1ccc(-c2nnc(Sc3cc(Cl)cc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H24ClN3O3S2.C25H21Cl2N3O3S2/c1-17-13-20(27)16-21(14-17)34-26-23-6-4-3-5-22(23)25(28-29-26)19-8-7-18(2)24(15-19)35(31,32)30-9-11-33-12-10-30;1-16-6-7-17(12-23(16)35(31,32)30-8-10-33-11-9-30)24-21-4-2-3-5-22(21)25(29-28-24)34-20-14-18(26)13-19(27)15-20/h3-8,13-16H,9-12H2,1-2H3;2-7,12-15H,8-11H2,1H3
InChIKeyUWNNGWBYNPLYTN-UHFFFAOYSA-N
XLogP11.82
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.58
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine with MolForge

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Related Compounds

2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555
N-(3-chlorophenyl)-6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyridazin-3-amine
CID 53104636
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
CID 1252182
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
4-[5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]sulfonylmorpholine
CID 53098016
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
CID 1301285
4-[2-methyl-5-(5-phenylfuran-3-yl)phenyl]sulfonylmorpholine
CID 163403584
6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 4906921
N-(4-fluorophenyl)-4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-amine
CID 1415597
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine (CID 161213363) is 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine is Cc1cc(Cl)cc(Sc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c1.Cc1ccc(-c2nnc(Sc3cc(Cl)cc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine?
The InChIKey is UWNNGWBYNPLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S2.C25H21Cl2N3O3S2/c1-17-13-20(27)16-21(14-17)34-26-23-6-4-3-5-22(23)25(28-29-26)19-8-7-18(2)24(15-19)35(31,32)30-9-11-33-12-10-30;1-16-6-7-17(12-23(16)35(31,32)30-8-10-33-11-9-30)24-21-4-2-3-5-22(21)25(29-28-24)34-20-14-18(26)13-19(27)15-20/h3-8,13-16H,9-12H2,1-2H3;2-7,12-15H,8-11H2,1H3.
What are the key properties of 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine?
4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine has a molecular weight of 1072.58 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 161213363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).