[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C15H22N2O5S — CID 168680227

IUPAC[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(OC)c(C(C)N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C15H22N2O5S/c1-10(13-7-12(21-2)4-5-14(13)22-3)17-8-11(6-15(17)18)9-23(16,19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H2,16,19,20)
InChIKeyNUXJLKFJUQAKFR-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.90
Rot. Bonds6

About [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680227) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680227
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(OC)c(C(C)N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C15H22N2O5S/c1-10(13-7-12(21-2)4-5-14(13)22-3)17-8-11(6-15(17)18)9-23(16,19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H2,16,19,20)
InChIKeyNUXJLKFJUQAKFR-UHFFFAOYSA-N
XLogP0.90
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxybenzyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 3623876
N-(2,5-dimethoxybenzyl)-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3238549
1-(ethylsulfonyl)-N-(2-methoxybenzyl)piperidine-4-carboxamide
CID 3239073
1-(ethylsulfonyl)-N-(3-methoxybenzyl)piperidine-4-carboxamide
CID 3237274
N-[(2,5-dimethoxyphenyl)methyl]-1-(ethanesulfonyl)piperidine-4-carboxamide
CID 4072851
3-(2,5-dimethoxyphenyl)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]pyrrolidine
CID 70787598
[1-(3,4-Difluorophenyl)sulfonylpiperidin-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 17515641
2-[ethyl-[(1S)-1-(3-methoxyphenyl)ethyl]amino]ethanesulfonamide
CID 95352860
(5S)-N-[(3-ethoxyphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 164632001
[(3aS,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-cyclobutylmethanone
CID 125230370
1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-sulfanylethanone
CID 137552712
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 9478044

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680227) is [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is COc1ccc(OC)c(C(C)N2CC(CS(N)(=O)=O)CC2=O)c1.
What is the InChIKey of [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is NUXJLKFJUQAKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(13-7-12(21-2)4-5-14(13)22-3)17-8-11(6-15(17)18)9-23(16,19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H2,16,19,20).
What are the key properties of [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).