ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

C14H16ClNO5S — CID 168672815

IUPACethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C14H16ClNO5S/c1-2-21-14(18)11-3-5-12(6-4-11)16-8-10(7-13(16)17)9-22(15,19)20/h3-6,10H,2,7-9H2,1H3
InChIKeyGIKKRRBPGNSXMR-UHFFFAOYSA-N
MW345.80 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168672815) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168672815
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Nameethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C14H16ClNO5S/c1-2-21-14(18)11-3-5-12(6-4-11)16-8-10(7-13(16)17)9-22(15,19)20/h3-6,10H,2,7-9H2,1H3
InChIKeyGIKKRRBPGNSXMR-UHFFFAOYSA-N
XLogP1.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684150
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
ethyl 2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 168680845
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168672815) is ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1.
What is the InChIKey of ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is GIKKRRBPGNSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-2-21-14(18)11-3-5-12(6-4-11)16-8-10(7-13(16)17)9-22(15,19)20/h3-6,10H,2,7-9H2,1H3.
What are the key properties of ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 345.80 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168672815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).