[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

C26H32N2O5S — CID 26699881

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C26H32N2O5S/c1-18-5-8-25(19(2)16-18)34(30,31)27-12-9-20(10-13-27)26(29)28-11-3-4-22(28)21-6-7-23-24(17-21)33-15-14-32-23/h5-8,16-17,20,22H,3-4,9-15H2,1-2H3/t22-/m1/s1
InChIKeyAIMBTQITTVUGET-JOCHJYFZSA-N
MW484.62 g/mol
LogP3.84
Rot. Bonds4

About [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 26699881) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID26699881
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C26H32N2O5S/c1-18-5-8-25(19(2)16-18)34(30,31)27-12-9-20(10-13-27)26(29)28-11-3-4-22(28)21-6-7-23-24(17-21)33-15-14-32-23/h5-8,16-17,20,22H,3-4,9-15H2,1-2H3/t22-/m1/s1
InChIKeyAIMBTQITTVUGET-JOCHJYFZSA-N
XLogP3.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 40794712
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 25388666
4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 41143637
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649577
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3378356

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 26699881) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is AIMBTQITTVUGET-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-18-5-8-25(19(2)16-18)34(30,31)27-12-9-20(10-13-27)26(29)28-11-3-4-22(28)21-6-7-23-24(17-21)33-15-14-32-23/h5-8,16-17,20,22H,3-4,9-15H2,1-2H3/t22-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 484.62 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 26699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).