[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H31N3O6S — CID 3947598

IUPAC[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1C
InChIInChI=1S/C23H31N3O6S/c1-8-26(9-2)33(30,31)19-12-18(11-10-13(19)3)25-22(28)17(7)32-23(29)21-14(4)20(16(6)27)15(5)24-21/h10-12,17,24H,8-9H2,1-7H3,(H,25,28)
InChIKeyOYYSOKYQRSOACS-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.36
Rot. Bonds9

About [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3947598) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3947598
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1C
InChIInChI=1S/C23H31N3O6S/c1-8-26(9-2)33(30,31)19-12-18(11-10-13(19)3)25-22(28)17(7)32-23(29)21-14(4)20(16(6)27)15(5)24-21/h10-12,17,24H,8-9H2,1-7H3,(H,25,28)
InChIKeyOYYSOKYQRSOACS-UHFFFAOYSA-N
XLogP3.36
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3947598) is [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1C.
What is the InChIKey of [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OYYSOKYQRSOACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-8-26(9-2)33(30,31)19-12-18(11-10-13(19)3)25-22(28)17(7)32-23(29)21-14(4)20(16(6)27)15(5)24-21/h10-12,17,24H,8-9H2,1-7H3,(H,25,28).
What are the key properties of [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).