1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one

C20H23N3O5S2 — CID 42652474

IUPAC1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)CC2=O)c1
InChIInChI=1S/C20H23N3O5S2/c1-28-17-5-2-4-16(13-17)23-14-15(12-18(23)24)20(25)21-7-9-22(10-8-21)30(26,27)19-6-3-11-29-19/h2-6,11,13,15H,7-10,12,14H2,1H3
InChIKeyLPLYALSWLNGKJM-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.64
Rot. Bonds5

About 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one

1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 42652474) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID42652474
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)CC2=O)c1
InChIInChI=1S/C20H23N3O5S2/c1-28-17-5-2-4-16(13-17)23-14-15(12-18(23)24)20(25)21-7-9-22(10-8-21)30(26,27)19-6-3-11-29-19/h2-6,11,13,15H,7-10,12,14H2,1H3
InChIKeyLPLYALSWLNGKJM-UHFFFAOYSA-N
XLogP1.64
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-phenyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29137343
(4R)-1-(2-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 41013683
4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 42946507
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
(4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 30785311
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
N-[1-[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 43059108

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 42652474) is 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is LPLYALSWLNGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-28-17-5-2-4-16(13-17)23-14-15(12-18(23)24)20(25)21-7-9-22(10-8-21)30(26,27)19-6-3-11-29-19/h2-6,11,13,15H,7-10,12,14H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one?
1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 449.55 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 42652474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).