3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C18H15N3O6S — CID 16611098

IUPAC3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H15N3O6S/c1-28(26,27)14-9-5-4-8-13(14)19-15(22)10-21-17(23)12-7-3-2-6-11(12)16(20-21)18(24)25/h2-9H,10H2,1H3,(H,19,22)(H,24,25)
InChIKeyKBCYJBBPEFYJHE-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.14
Rot. Bonds5

About 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611098) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611098
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H15N3O6S/c1-28(26,27)14-9-5-4-8-13(14)19-15(22)10-21-17(23)12-7-3-2-6-11(12)16(20-21)18(24)25/h2-9H,10H2,1H3,(H,19,22)(H,24,25)
InChIKeyKBCYJBBPEFYJHE-UHFFFAOYSA-N
XLogP1.14
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylsulfonylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 9354097
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539223
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2-methylsulfonylphenyl)acetamide
CID 9309209
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16611098) is 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CS(=O)(=O)c1ccccc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is KBCYJBBPEFYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-28(26,27)14-9-5-4-8-13(14)19-15(22)10-21-17(23)12-7-3-2-6-11(12)16(20-21)18(24)25/h2-9H,10H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).