4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

C24H29N3O5S — CID 42946507

IUPAC4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1
InChIInChI=1S/C24H29N3O5S/c1-17-7-8-18(2)22(13-17)33(30,31)26-11-9-25(10-12-26)24(29)19-14-23(28)27(16-19)20-5-4-6-21(15-20)32-3/h4-8,13,15,19H,9-12,14,16H2,1-3H3
InChIKeyBFVZFZXSRLQZRE-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.20
Rot. Bonds5

About 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 42946507) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID42946507
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1
InChIInChI=1S/C24H29N3O5S/c1-17-7-8-18(2)22(13-17)33(30,31)26-11-9-25(10-12-26)24(29)19-14-23(28)27(16-19)20-5-4-6-21(15-20)32-3/h4-8,13,15,19H,9-12,14,16H2,1-3H3
InChIKeyBFVZFZXSRLQZRE-UHFFFAOYSA-N
XLogP2.20
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42652474
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)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(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
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
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
(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 42946507) is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is BFVZFZXSRLQZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17-7-8-18(2)22(13-17)33(30,31)26-11-9-25(10-12-26)24(29)19-14-23(28)27(16-19)20-5-4-6-21(15-20)32-3/h4-8,13,15,19H,9-12,14,16H2,1-3H3.
What are the key properties of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 471.58 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 42946507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).