[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H23N3O5S2 — CID 55305998

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C22H23N3O5S2/c1-16-8-10-17(11-9-16)32(28,29)25-13-4-6-19(25)22(27)30-15-21(26)24-18-5-2-3-7-20(18)31-14-12-23/h2-3,5,7-11,19H,4,6,13-15H2,1H3,(H,24,26)
InChIKeyVCMYJUSSDZCMAF-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.95
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55305998) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55305998
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C22H23N3O5S2/c1-16-8-10-17(11-9-16)32(28,29)25-13-4-6-19(25)22(27)30-15-21(26)24-18-5-2-3-7-20(18)31-14-12-23/h2-3,5,7-11,19H,4,6,13-15H2,1H3,(H,24,26)
InChIKeyVCMYJUSSDZCMAF-UHFFFAOYSA-N
XLogP2.95
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55305998) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VCMYJUSSDZCMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-16-8-10-17(11-9-16)32(28,29)25-13-4-6-19(25)22(27)30-15-21(26)24-18-5-2-3-7-20(18)31-14-12-23/h2-3,5,7-11,19H,4,6,13-15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55305998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).