5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C24H27N3O6S — CID 53000554

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H27N3O6S/c1-17-2-5-19(6-3-17)34(30,31)27-20(7-9-23(27)28)24(29)26-12-10-25(11-13-26)15-18-4-8-21-22(14-18)33-16-32-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3
InChIKeyHCMGGOHMNARPOT-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.75
Rot. Bonds5

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 53000554) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID53000554
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H27N3O6S/c1-17-2-5-19(6-3-17)34(30,31)27-20(7-9-23(27)28)24(29)26-12-10-25(11-13-26)15-18-4-8-21-22(14-18)33-16-32-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3
InChIKeyHCMGGOHMNARPOT-UHFFFAOYSA-N
XLogP1.75
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91955337
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 4843821
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 22430582

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 53000554) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is HCMGGOHMNARPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-17-2-5-19(6-3-17)34(30,31)27-20(7-9-23(27)28)24(29)26-12-10-25(11-13-26)15-18-4-8-21-22(14-18)33-16-32-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 485.56 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 53000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).