1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

C23H25N3O6S — CID 40988383

IUPAC1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H25N3O6S/c27-22-6-3-11-26(22)17-7-9-18(10-8-17)33(29,30)25-14-12-24(13-15-25)23(28)21-16-31-19-4-1-2-5-20(19)32-21/h1-2,4-5,7-10,21H,3,6,11-16H2/t21-/m1/s1
InChIKeyYUNWNGOVGZZNBU-OAQYLSRUSA-N
MW471.54 g/mol
LogP1.49
Rot. Bonds4

About 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (PubChem CID 40988383) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
PubChem CID40988383
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H25N3O6S/c27-22-6-3-11-26(22)17-7-9-18(10-8-17)33(29,30)25-14-12-24(13-15-25)23(28)21-16-31-19-4-1-2-5-20(19)32-21/h1-2,4-5,7-10,21H,3,6,11-16H2/t21-/m1/s1
InChIKeyYUNWNGOVGZZNBU-OAQYLSRUSA-N
XLogP1.49
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 45353925
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (CID 40988383) is 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is YUNWNGOVGZZNBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O6S/c27-22-6-3-11-26(22)17-7-9-18(10-8-17)33(29,30)25-14-12-24(13-15-25)23(28)21-16-31-19-4-1-2-5-20(19)32-21/h1-2,4-5,7-10,21H,3,6,11-16H2/t21-/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 471.54 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 40988383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).