[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate

C25H23N3O5S — CID 4813581

IUPAC[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1C
InChIInChI=1S/C25H23N3O5S/c1-16-9-14-20(15-17(16)2)34(31,32)28(4)18-10-12-19(13-11-18)33-25(30)23-21-7-5-6-8-22(21)24(29)27(3)26-23/h5-15H,1-4H3
InChIKeyJECKWALEEKAAKA-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.59
Rot. Bonds5

About [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4813581) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4813581
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1C
InChIInChI=1S/C25H23N3O5S/c1-16-9-14-20(15-17(16)2)34(31,32)28(4)18-10-12-19(13-11-18)33-25(30)23-21-7-5-6-8-22(21)24(29)27(3)26-23/h5-15H,1-4H3
InChIKeyJECKWALEEKAAKA-UHFFFAOYSA-N
XLogP3.59
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
CID 16550953
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8838732
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509771
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4813581) is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is JECKWALEEKAAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-16-9-14-20(15-17(16)2)34(31,32)28(4)18-10-12-19(13-11-18)33-25(30)23-21-7-5-6-8-22(21)24(29)27(3)26-23/h5-15H,1-4H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4813581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).