[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone

C25H32N2O6S — CID 46421436

IUPAC[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C25H32N2O6S/c1-31-19-8-11-21(12-9-19)34(29,30)26-14-4-6-18(17-26)25(28)27-15-5-7-23(27)22-16-20(32-2)10-13-24(22)33-3/h8-13,16,18,23H,4-7,14-15,17H2,1-3H3
InChIKeyIJNCEPAHQNCDSA-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.48
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 46421436) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID46421436
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C25H32N2O6S/c1-31-19-8-11-21(12-9-19)34(29,30)26-14-4-6-18(17-26)25(28)27-15-5-7-23(27)22-16-20(32-2)10-13-24(22)33-3/h8-13,16,18,23H,4-7,14-15,17H2,1-3H3
InChIKeyIJNCEPAHQNCDSA-UHFFFAOYSA-N
XLogP3.48
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 45351553
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55388919
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 55806170
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (CID 46421436) is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3cc(OC)ccc3OC)C2)cc1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is IJNCEPAHQNCDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-31-19-8-11-21(12-9-19)34(29,30)26-14-4-6-18(17-26)25(28)27-15-5-7-23(27)22-16-20(32-2)10-13-24(22)33-3/h8-13,16,18,23H,4-7,14-15,17H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 488.61 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 46421436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).