3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid

C13H14N2O5S — CID 63191282

IUPAC3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
SMILESCS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O5S/c1-21(19,20)8-4-7-15-12(16)10-6-3-2-5-9(10)11(14-15)13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
InChIKeyNFVJBPCAKOZSBZ-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.53
Rot. Bonds5

About 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid

3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 63191282) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
PubChem CID63191282
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
SMILESCS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O5S/c1-21(19,20)8-4-7-15-12(16)10-6-3-2-5-9(10)11(14-15)13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
InChIKeyNFVJBPCAKOZSBZ-UHFFFAOYSA-N
XLogP0.53
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
CID 2079093
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
CID 2685750
3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
CID 63191432

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid (CID 63191282) is 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid is CS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NFVJBPCAKOZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-21(19,20)8-4-7-15-12(16)10-6-3-2-5-9(10)11(14-15)13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18).
What are the key properties of 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid?
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 63191282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).