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

C23H29N3O7S — CID 16501908

IUPAC2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H29N3O7S/c1-4-32-23(29)21-15(2)20(16(3)24-21)22(28)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)
InChIKeyBNTDHTLCDSLUGV-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.78
Rot. Bonds8

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

2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16501908) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16501908
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H29N3O7S/c1-4-32-23(29)21-15(2)20(16(3)24-21)22(28)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)
InChIKeyBNTDHTLCDSLUGV-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 2-O-ethyl 4-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

4-O-ethyl 2-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508586
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 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16501908) is 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is BNTDHTLCDSLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-4-32-23(29)21-15(2)20(16(3)24-21)22(28)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 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-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 2-O-ethyl 4-O-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16501908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).