3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C22H22N4O7S — CID 4964920

IUPAC3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H22N4O7S/c1-14-6-7-15(12-18(14)34(31,32)25-8-10-33-11-9-25)23-19(27)13-26-21(28)17-5-3-2-4-16(17)20(24-26)22(29)30/h2-7,12H,8-11,13H2,1H3,(H,23,27)(H,29,30)
InChIKeyJMJKPOMITUFVAF-UHFFFAOYSA-N
MW486.51 g/mol
LogP1.06
Rot. Bonds6

About 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 4964920) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID4964920
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H22N4O7S/c1-14-6-7-15(12-18(14)34(31,32)25-8-10-33-11-9-25)23-19(27)13-26-21(28)17-5-3-2-4-16(17)20(24-26)22(29)30/h2-7,12H,8-11,13H2,1H3,(H,23,27)(H,29,30)
InChIKeyJMJKPOMITUFVAF-UHFFFAOYSA-N
XLogP1.06
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 4964920) is 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JMJKPOMITUFVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-14-6-7-15(12-18(14)34(31,32)25-8-10-33-11-9-25)23-19(27)13-26-21(28)17-5-3-2-4-16(17)20(24-26)22(29)30/h2-7,12H,8-11,13H2,1H3,(H,23,27)(H,29,30).
What are the key properties of 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 486.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 4964920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).