4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C23H29N3O7S — CID 16508586

IUPAC4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H29N3O7S/c1-4-32-22(28)20-15(2)21(24-16(20)3)23(29)33-14-19(27)25-17-8-10-18(11-9-17)34(30,31)26-12-6-5-7-13-26/h8-11,24H,4-7,12-14H2,1-3H3,(H,25,27)
InChIKeyBPFMKXZEGPARQD-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.78
Rot. Bonds8

About 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16508586) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16508586
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H29N3O7S/c1-4-32-22(28)20-15(2)21(24-16(20)3)23(29)33-14-19(27)25-17-8-10-18(11-9-17)34(30,31)26-12-6-5-7-13-26/h8-11,24H,4-7,12-14H2,1-3H3,(H,25,27)
InChIKeyBPFMKXZEGPARQD-UHFFFAOYSA-N
XLogP2.78
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501908
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 29155974
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16508586) is 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is BPFMKXZEGPARQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-4-32-22(28)20-15(2)21(24-16(20)3)23(29)33-14-19(27)25-17-8-10-18(11-9-17)34(30,31)26-12-6-5-7-13-26/h8-11,24H,4-7,12-14H2,1-3H3,(H,25,27).
What are the key properties of 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 491.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).