[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

C22H31N3O6S — CID 55640887

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H31N3O6S/c1-15(2)25-13-17(11-21(25)27)22(28)31-14-20(26)23-19-12-18(8-7-16(19)3)32(29,30)24-9-5-4-6-10-24/h7-8,12,15,17H,4-6,9-11,13-14H2,1-3H3,(H,23,26)
InChIKeyDEMWHQNXAAPWLY-UHFFFAOYSA-N
MW465.57 g/mol
LogP1.91
Rot. Bonds7

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 55640887) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID55640887
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H31N3O6S/c1-15(2)25-13-17(11-21(25)27)22(28)31-14-20(26)23-19-12-18(8-7-16(19)3)32(29,30)24-9-5-4-6-10-24/h7-8,12,15,17H,4-6,9-11,13-14H2,1-3H3,(H,23,26)
InChIKeyDEMWHQNXAAPWLY-UHFFFAOYSA-N
XLogP1.91
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylpentanoate
CID 7848057
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40943501
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
2-(4-ethoxyphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546031
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546036
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11940890
2-(cyclopentylamino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4135329
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 3397844
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640731

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (CID 55640887) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1CC(=O)N(C(C)C)C1.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is DEMWHQNXAAPWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-15(2)25-13-17(11-21(25)27)22(28)31-14-20(26)23-19-12-18(8-7-16(19)3)32(29,30)24-9-5-4-6-10-24/h7-8,12,15,17H,4-6,9-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 55640887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).