1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

C22H25N3O6S2 — CID 24682687

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)s1
InChIInChI=1S/C22H25N3O6S2/c1-15-2-5-21(32-15)33(28,29)24-8-6-23(7-9-24)22(27)16-12-20(26)25(14-16)17-3-4-18-19(13-17)31-11-10-30-18/h2-5,13,16H,6-12,14H2,1H3
InChIKeyMRRMJTMTFYUNHE-UHFFFAOYSA-N
MW491.59 g/mol
LogP1.71
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 24682687) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID24682687
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)s1
InChIInChI=1S/C22H25N3O6S2/c1-15-2-5-21(32-15)33(28,29)24-8-6-23(7-9-24)22(27)16-12-20(26)25(14-16)17-3-4-18-19(13-17)31-11-10-30-18/h2-5,13,16H,6-12,14H2,1H3
InChIKeyMRRMJTMTFYUNHE-UHFFFAOYSA-N
XLogP1.71
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 98385151
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26978756
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8005857

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (CID 24682687) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is MRRMJTMTFYUNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-15-2-5-21(32-15)33(28,29)24-8-6-23(7-9-24)22(27)16-12-20(26)25(14-16)17-3-4-18-19(13-17)31-11-10-30-18/h2-5,13,16H,6-12,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 491.59 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 24682687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).