1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

C18H24N2O5S — CID 91921413

IUPAC1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C18H24N2O5S/c1-26(22,23)20-8-5-13(6-9-20)15-4-7-19(11-15)18(21)14-2-3-16-17(10-14)25-12-24-16/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeyPQTZUOWJLWKLEH-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.55
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 91921413) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID91921413
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C18H24N2O5S/c1-26(22,23)20-8-5-13(6-9-20)15-4-7-19(11-15)18(21)14-2-3-16-17(10-14)25-12-24-16/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeyPQTZUOWJLWKLEH-UHFFFAOYSA-N
XLogP1.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91910266
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97387999
(2-methylpyrazol-3-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921429
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (CID 91921413) is 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PQTZUOWJLWKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-26(22,23)20-8-5-13(6-9-20)15-4-7-19(11-15)18(21)14-2-3-16-17(10-14)25-12-24-16/h2-3,10,13,15H,4-9,11-12H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 380.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91921413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).