1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H29N3O6S — CID 42906906

IUPAC1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccccc1
InChIInChI=1S/C25H29N3O6S/c29-24-15-20(18-27(24)17-19-5-2-1-3-6-19)25(30)26-9-11-28(12-10-26)35(31,32)21-7-8-22-23(16-21)34-14-4-13-33-22/h1-3,5-8,16,20H,4,9-15,17-18H2
InChIKeyPSPNRWPKMCSFJZ-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.73
Rot. Bonds5

About 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 42906906) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID42906906
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccccc1
InChIInChI=1S/C25H29N3O6S/c29-24-15-20(18-27(24)17-19-5-2-1-3-6-19)25(30)26-9-11-28(12-10-26)35(31,32)21-7-8-22-23(16-21)34-14-4-13-33-22/h1-3,5-8,16,20H,4,9-15,17-18H2
InChIKeyPSPNRWPKMCSFJZ-UHFFFAOYSA-N
XLogP1.73
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
1-benzyl-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997236
1-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997864
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 41105049
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
4-[4-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 22110183
(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 98385151
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 42996257
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 42906906) is 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is PSPNRWPKMCSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-24-15-20(18-27(24)17-19-5-2-1-3-6-19)25(30)26-9-11-28(12-10-26)35(31,32)21-7-8-22-23(16-21)34-14-4-13-33-22/h1-3,5-8,16,20H,4,9-15,17-18H2.
What are the key properties of 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 499.59 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 42906906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).