[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

C22H28N2O5S2 — CID 55388919

IUPAC[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H28N2O5S2/c1-28-17-7-8-20(29-2)18(15-17)19-5-3-11-24(19)22(25)16-9-12-23(13-10-16)31(26,27)21-6-4-14-30-21/h4,6-8,14-16,19H,3,5,9-13H2,1-2H3
InChIKeyZORHPPXELHOLOU-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.53
Rot. Bonds6

About [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 55388919) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID55388919
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H28N2O5S2/c1-28-17-7-8-20(29-2)18(15-17)19-5-3-11-24(19)22(25)16-9-12-23(13-10-16)31(26,27)21-6-4-14-30-21/h4,6-8,14-16,19H,3,5,9-13H2,1-2H3
InChIKeyZORHPPXELHOLOU-UHFFFAOYSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27883270
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
methyl N-(2,4-dimethoxyphenyl)-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbamate
CID 91615302
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 45351553
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 55388919) is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is COc1ccc(OC)c(C2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ZORHPPXELHOLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-28-17-7-8-20(29-2)18(15-17)19-5-3-11-24(19)22(25)16-9-12-23(13-10-16)31(26,27)21-6-4-14-30-21/h4,6-8,14-16,19H,3,5,9-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 464.61 g/mol, XLogP of 3.53, 6 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-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 55388919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).