[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate

C22H23N3O6S — CID 25407497

IUPAC[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O6S/c1-4-13-25-21(27)18-8-6-5-7-17(18)19(23-25)22(28)31-14(2)20(26)15-9-11-16(12-10-15)24-32(3,29)30/h5-12,14,24H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyMWLLJVYPZBKOFL-CQSZACIVSA-N
MW457.51 g/mol
LogP2.61
Rot. Bonds8

About [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 25407497) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID25407497
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O6S/c1-4-13-25-21(27)18-8-6-5-7-17(18)19(23-25)22(28)31-14(2)20(26)15-9-11-16(12-10-15)24-32(3,29)30/h5-12,14,24H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyMWLLJVYPZBKOFL-CQSZACIVSA-N
XLogP2.61
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate with MolForge

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270769
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898323
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502494
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 51462314
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 25407497) is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is MWLLJVYPZBKOFL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-4-13-25-21(27)18-8-6-5-7-17(18)19(23-25)22(28)31-14(2)20(26)15-9-11-16(12-10-15)24-32(3,29)30/h5-12,14,24H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate?
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 25407497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).