cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C11H11ClN2O4S2 — CID 42938484

IUPACcyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESN#CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H11ClN2O4S2/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-8(14)11(15)18-7-5-13/h3-4,8H,1-2,6-7H2
InChIKeyJUFWBTYOPVYKKC-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.62
Rot. Bonds4

About cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 42938484) has the molecular formula C11H11ClN2O4S2 and a molecular weight of 334.81 g/mol. Its IUPAC name is cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID42938484
Molecular FormulaC11H11ClN2O4S2
Molecular Weight334.81 g/mol
Exact Mass333.98
IUPAC Namecyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESN#CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H11ClN2O4S2/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-8(14)11(15)18-7-5-13/h3-4,8H,1-2,6-7H2
InChIKeyJUFWBTYOPVYKKC-UHFFFAOYSA-N
XLogP1.62
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 43043763
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 41398145
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 42938484) is cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is N#CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JUFWBTYOPVYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S2/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-8(14)11(15)18-7-5-13/h3-4,8H,1-2,6-7H2.
What are the key properties of cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 334.81 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42938484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).