3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide

C20H20N4O4S — CID 4810706

IUPAC3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-23-20(26)17-10-3-2-9-16(17)18(22-23)19(25)21-14-7-6-8-15(13-14)29(27,28)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25)
InChIKeyHRJWHXFUWKKQIG-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.97
Rot. Bonds4

About 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide

3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (PubChem CID 4810706) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
PubChem CID4810706
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-23-20(26)17-10-3-2-9-16(17)18(22-23)19(25)21-14-7-6-8-15(13-14)29(27,28)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25)
InChIKeyHRJWHXFUWKKQIG-UHFFFAOYSA-N
XLogP1.97
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1122989
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CID 155544382
3-methyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
CID 2714733
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
3-methyl-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 2083384
3-ethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
CID 2161709
3-methyl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide
CID 3273595
2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{4-[(propan-2-yl)sulfamoyl]phenyl}acetamide
CID 4849074
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4853170
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide (CID 4810706) is 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
The InChIKey is HRJWHXFUWKKQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23-20(26)17-10-3-2-9-16(17)18(22-23)19(25)21-14-7-6-8-15(13-14)29(27,28)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,21,25).
What are the key properties of 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide?
3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 4810706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).