(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C20H20N2O5S — CID 11935006

IUPAC(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O5S/c1-26-17-8-10-18(11-9-17)28(24,25)22-12-4-7-19(22)20(23)27-14-16-6-3-2-5-15(16)13-21/h2-3,5-6,8-11,19H,4,7,12,14H2,1H3/t19-/m0/s1
InChIKeyPBJOMCURXDHQRG-IBGZPJMESA-N
MW400.46 g/mol
LogP2.46
Rot. Bonds6

About (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11935006) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11935006
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O5S/c1-26-17-8-10-18(11-9-17)28(24,25)22-12-4-7-19(22)20(23)27-14-16-6-3-2-5-15(16)13-21/h2-3,5-6,8-11,19H,4,7,12,14H2,1H3/t19-/m0/s1
InChIKeyPBJOMCURXDHQRG-IBGZPJMESA-N
XLogP2.46
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249
N'-(2-cyanophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829718
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11935006) is (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2ccccc2C#N)cc1.
What is the InChIKey of (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PBJOMCURXDHQRG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-26-17-8-10-18(11-9-17)28(24,25)22-12-4-7-19(22)20(23)27-14-16-6-3-2-5-15(16)13-21/h2-3,5-6,8-11,19H,4,7,12,14H2,1H3/t19-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
(2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11935006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).