2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H29N3O7S — CID 29155974

IUPAC2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)c1C
InChIInChI=1S/C22H29N3O7S/c1-6-25(7-2)33(29,30)17-11-9-10-16(12-17)24-18(26)13-32-22(28)20-14(4)19(15(5)23-20)21(27)31-8-3/h9-12,23H,6-8,13H2,1-5H3,(H,24,26)
InChIKeyZXWAKJNNGIUWFR-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.63
Rot. Bonds10

About 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 29155974) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID29155974
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)c1C
InChIInChI=1S/C22H29N3O7S/c1-6-25(7-2)33(29,30)17-11-9-10-16(12-17)24-18(26)13-32-22(28)20-14(4)19(15(5)23-20)21(27)31-8-3/h9-12,23H,6-8,13H2,1-5H3,(H,24,26)
InChIKeyZXWAKJNNGIUWFR-UHFFFAOYSA-N
XLogP2.63
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
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
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] butanoate
CID 7796929
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950215
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 29155974) is 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)c1C.
What is the InChIKey of 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZXWAKJNNGIUWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-6-25(7-2)33(29,30)17-11-9-10-16(12-17)24-18(26)13-32-22(28)20-14(4)19(15(5)23-20)21(27)31-8-3/h9-12,23H,6-8,13H2,1-5H3,(H,24,26).
What are the key properties of 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 479.56 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 29155974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).