1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C25H31N3O5S — CID 4851329

IUPAC1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-33-21-10-8-20(9-11-21)28-17-19(15-24(28)29)25(30)26-23-16-22(12-7-18(23)2)34(31,32)27-13-5-4-6-14-27/h7-12,16,19H,3-6,13-15,17H2,1-2H3,(H,26,30)
InChIKeyXRPOONFIGNPGFI-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.56
Rot. Bonds7

About 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4851329) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4851329
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-33-21-10-8-20(9-11-21)28-17-19(15-24(28)29)25(30)26-23-16-22(12-7-18(23)2)34(31,32)27-13-5-4-6-14-27/h7-12,16,19H,3-6,13-15,17H2,1-2H3,(H,26,30)
InChIKeyXRPOONFIGNPGFI-UHFFFAOYSA-N
XLogP3.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 4851329) is 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XRPOONFIGNPGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-33-21-10-8-20(9-11-21)28-17-19(15-24(28)29)25(30)26-23-16-22(12-7-18(23)2)34(31,32)27-13-5-4-6-14-27/h7-12,16,19H,3-6,13-15,17H2,1-2H3,(H,26,30).
What are the key properties of 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).