[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate

C25H25ClN2O6S — CID 2105319

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C25H25ClN2O6S/c1-5-28(18-9-7-6-8-10-18)35(32,33)19-11-12-21(26)20(13-19)25(31)34-14-22(30)24-15(2)23(17(4)29)16(3)27-24/h6-13,27H,5,14H2,1-4H3
InChIKeyRMQHYMFIRGVQAX-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.74
Rot. Bonds9

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2105319) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2105319
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C25H25ClN2O6S/c1-5-28(18-9-7-6-8-10-18)35(32,33)19-11-12-21(26)20(13-19)25(31)34-14-22(30)24-15(2)23(17(4)29)16(3)27-24/h6-13,27H,5,14H2,1-4H3
InChIKeyRMQHYMFIRGVQAX-UHFFFAOYSA-N
XLogP4.74
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate (CID 2105319) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is RMQHYMFIRGVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-5-28(18-9-7-6-8-10-18)35(32,33)19-11-12-21(26)20(13-19)25(31)34-14-22(30)24-15(2)23(17(4)29)16(3)27-24/h6-13,27H,5,14H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 517.00 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2105319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).