1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

C14H18ClNO5S — CID 168711550

IUPAC1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCOc1cc(CCN2CC(S(=O)(=O)Cl)CC2=O)cc(OC)c1
InChIInChI=1S/C14H18ClNO5S/c1-20-11-5-10(6-12(7-11)21-2)3-4-16-9-13(8-14(16)17)22(15,18)19/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyJKTIXVZCPUDHKI-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.42
Rot. Bonds6

About 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711550) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711550
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCOc1cc(CCN2CC(S(=O)(=O)Cl)CC2=O)cc(OC)c1
InChIInChI=1S/C14H18ClNO5S/c1-20-11-5-10(6-12(7-11)21-2)3-4-16-9-13(8-14(16)17)22(15,18)19/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyJKTIXVZCPUDHKI-UHFFFAOYSA-N
XLogP1.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168687879
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711540
1-(3-methoxypropyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711428
1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711499
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
5-oxo-1-pentylpyrrolidine-3-sulfonyl chloride
CID 168711163
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
1-[2-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712116
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-sulfonyl chloride
CID 168711091
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
CID 168712180

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711550) is 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is COc1cc(CCN2CC(S(=O)(=O)Cl)CC2=O)cc(OC)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is JKTIXVZCPUDHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-20-11-5-10(6-12(7-11)21-2)3-4-16-9-13(8-14(16)17)22(15,18)19/h5-7,13H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 347.82 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).