cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C13H13ClN2O4S — CID 11907616

IUPACcyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESN#CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4S/c14-10-3-5-11(6-4-10)21(18,19)16-8-1-2-12(16)13(17)20-9-7-15/h3-6,12H,1-2,8-9H2/t12-/m0/s1
InChIKeyHWMFXCKGKMGRCK-LBPRGKRZSA-N
MW328.78 g/mol
LogP1.56
Rot. Bonds4

About cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11907616) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11907616
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Namecyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESN#CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4S/c14-10-3-5-11(6-4-10)21(18,19)16-8-1-2-12(16)13(17)20-9-7-15/h3-6,12H,1-2,8-9H2/t12-/m0/s1
InChIKeyHWMFXCKGKMGRCK-LBPRGKRZSA-N
XLogP1.56
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 42938484
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 11907616) is cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is N#CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is HWMFXCKGKMGRCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c14-10-3-5-11(6-4-10)21(18,19)16-8-1-2-12(16)13(17)20-9-7-15/h3-6,12H,1-2,8-9H2/t12-/m0/s1.
What are the key properties of cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 328.78 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11907616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).