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

C24H23ClN2O6S — CID 2090012

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C
InChIInChI=1S/C24H23ClN2O6S/c1-14-22(16(3)28)15(2)26-23(14)21(29)13-33-24(30)19-12-18(10-11-20(19)25)34(31,32)27(4)17-8-6-5-7-9-17/h5-12,26H,13H2,1-4H3
InChIKeyGPHJJBBSMSUKCB-UHFFFAOYSA-N
MW502.98 g/mol
LogP4.35
Rot. Bonds8

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

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2090012) has the molecular formula C24H23ClN2O6S and a molecular weight of 502.98 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2090012
Molecular FormulaC24H23ClN2O6S
Molecular Weight502.98 g/mol
Exact Mass502.10
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C
InChIInChI=1S/C24H23ClN2O6S/c1-14-22(16(3)28)15(2)26-23(14)21(29)13-33-24(30)19-12-18(10-11-20(19)25)34(31,32)27(4)17-8-6-5-7-9-17/h5-12,26H,13H2,1-4H3
InChIKeyGPHJJBBSMSUKCB-UHFFFAOYSA-N
XLogP4.35
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.35
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-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (CID 2090012) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is GPHJJBBSMSUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S/c1-14-22(16(3)28)15(2)26-23(14)21(29)13-33-24(30)19-12-18(10-11-20(19)25)34(31,32)27(4)17-8-6-5-7-9-17/h5-12,26H,13H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 502.98 g/mol, XLogP of 4.35, 8 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-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).