[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C24H30N2O5S — CID 25498564

IUPAC[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C24H30N2O5S/c1-30-19-10-11-21(23(17-19)31-2)22-9-6-14-26(22)24(27)18-12-15-25(16-13-18)32(28,29)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-18,22H,6,9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyIGBSIGHVKDRQPI-QFIPXVFZSA-N
MW458.58 g/mol
LogP3.47
Rot. Bonds6

About [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 25498564) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID25498564
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C24H30N2O5S/c1-30-19-10-11-21(23(17-19)31-2)22-9-6-14-26(22)24(27)18-12-15-25(16-13-18)32(28,29)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-18,22H,6,9,12-16H2,1-2H3/t22-/m0/s1
InChIKeyIGBSIGHVKDRQPI-QFIPXVFZSA-N
XLogP3.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293701
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55388919
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 55898287
(3R)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 40919247
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 42932614
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 122134394
(4R)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94097508
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 25498564) is [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is IGBSIGHVKDRQPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-30-19-10-11-21(23(17-19)31-2)22-9-6-14-26(22)24(27)18-12-15-25(16-13-18)32(28,29)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-18,22H,6,9,12-16H2,1-2H3/t22-/m0/s1.
What are the key properties of [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 458.58 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25498564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).