2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H27N3O7S — CID 30208336

IUPAC2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H27N3O7S/c1-7-15-18(20(26)30-6)13(3)19(23-15)21(27)31-11-17(25)22-14-9-8-12(2)16(10-14)32(28,29)24(4)5/h8-10,23H,7,11H2,1-6H3,(H,22,25)
InChIKeyDWUHXSLHZRFHGD-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.03
Rot. Bonds8

About 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 30208336) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID30208336
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H27N3O7S/c1-7-15-18(20(26)30-6)13(3)19(23-15)21(27)31-11-17(25)22-14-9-8-12(2)16(10-14)32(28,29)24(4)5/h8-10,23H,7,11H2,1-6H3,(H,22,25)
InChIKeyDWUHXSLHZRFHGD-UHFFFAOYSA-N
XLogP2.03
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4288795
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579414
2-O-[2-(2-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209601
methyl 2-ethyl-5-[[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31474833
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 16559005
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 30208336) is 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c(C)c1C(=O)OC.
What is the InChIKey of 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DWUHXSLHZRFHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-7-15-18(20(26)30-6)13(3)19(23-15)21(27)31-11-17(25)22-14-9-8-12(2)16(10-14)32(28,29)24(4)5/h8-10,23H,7,11H2,1-6H3,(H,22,25).
What are the key properties of 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 465.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 30208336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).