[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H27N3O6S — CID 4854166

IUPAC[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C21H27N3O6S/c1-6-24(7-2)31(28,29)17-10-8-9-16(11-17)23-18(26)12-30-21(27)20-13(3)19(15(5)25)14(4)22-20/h8-11,22H,6-7,12H2,1-5H3,(H,23,26)
InChIKeyUQCWMEZTCYFSFD-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.66
Rot. Bonds9

About [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4854166) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4854166
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C21H27N3O6S/c1-6-24(7-2)31(28,29)17-10-8-9-16(11-17)23-18(26)12-30-21(27)20-13(3)19(15(5)25)14(4)22-20/h8-11,22H,6-7,12H2,1-5H3,(H,23,26)
InChIKeyUQCWMEZTCYFSFD-UHFFFAOYSA-N
XLogP2.66
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4854166) is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UQCWMEZTCYFSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-6-24(7-2)31(28,29)17-10-8-9-16(11-17)23-18(26)12-30-21(27)20-13(3)19(15(5)25)14(4)22-20/h8-11,22H,6-7,12H2,1-5H3,(H,23,26).
What are the key properties of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4854166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).