[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C20H20N4O6S — CID 4035889

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H20N4O6S/c1-12-8-9-13(31(28,29)24(2)3)10-16(12)21-17(25)11-30-20(27)18-14-6-4-5-7-15(14)19(26)23-22-18/h4-10H,11H2,1-3H3,(H,21,25)(H,23,26)
InChIKeyHQFLWOMELSYTAH-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.28
Rot. Bonds6

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 4035889) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID4035889
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H20N4O6S/c1-12-8-9-13(31(28,29)24(2)3)10-16(12)21-17(25)11-30-20(27)18-14-6-4-5-7-15(14)19(26)23-22-18/h4-10H,11H2,1-3H3,(H,21,25)(H,23,26)
InChIKeyHQFLWOMELSYTAH-UHFFFAOYSA-N
XLogP1.28
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 4832947
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 5201076
(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 7530717
[2-(N-methylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 16305024
N-(3-morpholin-4-ylsulfonylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 4857845
[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 5213136
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 16250229
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509818
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2099080
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4845367
3-[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4964920
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519930

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 4035889) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is HQFLWOMELSYTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-8-9-13(31(28,29)24(2)3)10-16(12)21-17(25)11-30-20(27)18-14-6-4-5-7-15(14)19(26)23-22-18/h4-10H,11H2,1-3H3,(H,21,25)(H,23,26).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 4035889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).