[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C22H22N4O7S — CID 45353523

IUPAC[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H22N4O7S/c1-14(33-22(29)19-17-7-2-3-8-18(17)21(28)25-24-19)20(27)23-15-5-4-6-16(13-15)34(30,31)26-9-11-32-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,27)(H,25,28)
InChIKeyAWBAUCJCMUWUBL-UHFFFAOYSA-N
MW486.51 g/mol
LogP1.13
Rot. Bonds6

About [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 45353523) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID45353523
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H22N4O7S/c1-14(33-22(29)19-17-7-2-3-8-18(17)21(28)25-24-19)20(27)23-15-5-4-6-16(13-15)34(30,31)26-9-11-32-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,27)(H,25,28)
InChIKeyAWBAUCJCMUWUBL-UHFFFAOYSA-N
XLogP1.13
TPSA147.76 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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 98393913
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3411491
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42969797
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100

Frequently Asked Questions

What is the IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 45353523) is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CC(OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is AWBAUCJCMUWUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-14(33-22(29)19-17-7-2-3-8-18(17)21(28)25-24-19)20(27)23-15-5-4-6-16(13-15)34(30,31)26-9-11-32-12-10-26/h2-8,13-14H,9-12H2,1H3,(H,23,27)(H,25,28).
What are the key properties of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 45353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).