1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one

C15H19N3O4S — CID 110727957

IUPAC1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1
InChIInChI=1S/C15H19N3O4S/c19-14-7-10-17(11-8-16-14)23(21,22)13-5-3-12(4-6-13)18-9-1-2-15(18)20/h3-6H,1-2,7-11H2,(H,16,19)
InChIKeyQGZLKHJXZQUYRY-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.32
Rot. Bonds3

About 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one

1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one (PubChem CID 110727957) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
PubChem CID110727957
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1
InChIInChI=1S/C15H19N3O4S/c19-14-7-10-17(11-8-16-14)23(21,22)13-5-3-12(4-6-13)18-9-1-2-15(18)20/h3-6H,1-2,7-11H2,(H,16,19)
InChIKeyQGZLKHJXZQUYRY-UHFFFAOYSA-N
XLogP0.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1-(4-cyclopentyloxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727956
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-3-phenylpiperazin-2-one
CID 110419970
1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 22695534
1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one (CID 110727957) is 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1.
What is the InChIKey of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one?
The InChIKey is QGZLKHJXZQUYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c19-14-7-10-17(11-8-16-14)23(21,22)13-5-3-12(4-6-13)18-9-1-2-15(18)20/h3-6H,1-2,7-11H2,(H,16,19).
What are the key properties of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one?
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one has a molecular weight of 337.40 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 110727957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).