methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate

C14H13ClN2O5S — CID 168672958

IUPACmethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C#N)c1
InChIInChI=1S/C14H13ClN2O5S/c1-22-14(19)10-2-3-12(11(5-10)6-16)17-7-9(4-13(17)18)8-23(15,20)21/h2-3,5,9H,4,7-8H2,1H3
InChIKeyIPEHESODBRMONR-UHFFFAOYSA-N
MW356.79 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate

methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate (PubChem CID 168672958) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
PubChem CID168672958
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Namemethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C#N)c1
InChIInChI=1S/C14H13ClN2O5S/c1-22-14(19)10-2-3-12(11(5-10)6-16)17-7-9(4-13(17)18)8-23(15,20)21/h2-3,5,9H,4,7-8H2,1H3
InChIKeyIPEHESODBRMONR-UHFFFAOYSA-N
XLogP1.27
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675534
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate?
The IUPAC name of methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate (CID 168672958) is methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate.
What is the SMILES notation for methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate?
The canonical SMILES for methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate is COC(=O)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)c(C#N)c1.
What is the InChIKey of methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate?
The InChIKey is IPEHESODBRMONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-22-14(19)10-2-3-12(11(5-10)6-16)17-7-9(4-13(17)18)8-23(15,20)21/h2-3,5,9H,4,7-8H2,1H3.
What are the key properties of methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate?
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate has a molecular weight of 356.79 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate is sourced from PubChem (CID 168672958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).