N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine

C27H28N4O3S — CID 1386187

IUPACN-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c(C)c1
InChIInChI=1S/C27H28N4O3S/c1-18-8-11-24(20(3)16-18)28-27-23-7-5-4-6-22(23)26(29-30-27)21-10-9-19(2)25(17-21)35(32,33)31-12-14-34-15-13-31/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)
InChIKeyWQXWFSULZJEGNT-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.99
Rot. Bonds5

About N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine

N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine (PubChem CID 1386187) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
PubChem CID1386187
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c(C)c1
InChIInChI=1S/C27H28N4O3S/c1-18-8-11-24(20(3)16-18)28-27-23-7-5-4-6-22(23)26(29-30-27)21-10-9-19(2)25(17-21)35(32,33)31-12-14-34-15-13-31/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)
InChIKeyWQXWFSULZJEGNT-UHFFFAOYSA-N
XLogP4.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ENPP3 Inhibitor
CID 2893744
5-{4-[(2,5-dimethylphenyl)amino]phthalazin-1-yl}-N,2-dimethylbenzenesulfonamide
CID 1417225
2-[4-[[4-(4-Methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 1564225
2-{4-[(4-{4-Methyl-3-[(tetrahydrofuran-2-ylmethyl)sulfamoyl]phenyl}phthalazin-1-yl)amino]phenyl}acetamide
CID 5159882
3-[4-(4-Tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607954
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(3-methylphenyl)phthalazin-1-amine
CID 1389762
N-(4-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine
CID 1390130
N-(3-chlorophenyl)-4-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1-amine
CID 1391135
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(4-methylphenyl)phthalazin-1-amine
CID 1391249
5-[4-(4-fluoroanilino)phthalazin-1-yl]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 1417259
4-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]-N-(2-methylphenyl)phthalazin-1-amine
CID 1420577
N,2-dimethyl-5-{4-[(4-sulfamoylphenyl)amino]phthalazin-1-yl}benzenesulfonamide
CID 1598131

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine (CID 1386187) is N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine is Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
The InChIKey is WQXWFSULZJEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18-8-11-24(20(3)16-18)28-27-23-7-5-4-6-22(23)26(29-30-27)21-10-9-19(2)25(17-21)35(32,33)31-12-14-34-15-13-31/h4-11,16-17H,12-15H2,1-3H3,(H,28,30).
What are the key properties of N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine?
N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine has a molecular weight of 488.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine is sourced from PubChem (CID 1386187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).