[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C14H25ClN2O4S — CID 168673026

IUPAC[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOCCCN1CCC(N2CC(CS(=O)(=O)Cl)CC2=O)CC1
InChIInChI=1S/C14H25ClN2O4S/c1-21-8-2-5-16-6-3-13(4-7-16)17-10-12(9-14(17)18)11-22(15,19)20/h12-13H,2-11H2,1H3
InChIKeyLPKXKXCVTUPESR-UHFFFAOYSA-N
MW352.88 g/mol
LogP0.90
Rot. Bonds7

About [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673026) has the molecular formula C14H25ClN2O4S and a molecular weight of 352.88 g/mol. Its IUPAC name is [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673026
Molecular FormulaC14H25ClN2O4S
Molecular Weight352.88 g/mol
Exact Mass352.12
IUPAC Name[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOCCCN1CCC(N2CC(CS(=O)(=O)Cl)CC2=O)CC1
InChIInChI=1S/C14H25ClN2O4S/c1-21-8-2-5-16-6-3-13(4-7-16)17-10-12(9-14(17)18)11-22(15,19)20/h12-13H,2-11H2,1H3
InChIKeyLPKXKXCVTUPESR-UHFFFAOYSA-N
XLogP0.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666768
4-ethenyl-1-[1-(3-methoxypropyl)piperidin-4-yl]pyrrolidin-2-one
CID 168684416
[1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672586
[1-(3-methoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681092
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672934
1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
CID 126900028
1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669798
4-(bromomethyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-2-one
CID 168503801
1-cyclopropyl-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 71880063
4-(hydroxymethyl)-1-(1-pentylpyrrolidin-3-yl)pyrrolidin-2-one
CID 117005880
1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711327
1-(3-methoxypropyl)piperidin-4-amine;hydrochloride
CID 141311767

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673026) is [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is COCCCN1CCC(N2CC(CS(=O)(=O)Cl)CC2=O)CC1.
What is the InChIKey of [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is LPKXKXCVTUPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O4S/c1-21-8-2-5-16-6-3-13(4-7-16)17-10-12(9-14(17)18)11-22(15,19)20/h12-13H,2-11H2,1H3.
What are the key properties of [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 352.88 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).