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

C26H25ClN2O6S — CID 2438008

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C26H25ClN2O6S/c1-5-13-29(19-9-7-6-8-10-19)36(33,34)20-11-12-22(27)21(14-20)26(32)35-15-23(31)25-16(2)24(18(4)30)17(3)28-25/h5-12,14,28H,1,13,15H2,2-4H3
InChIKeyRCCGLPAFSAEUFD-UHFFFAOYSA-N
MW529.01 g/mol
LogP4.91
Rot. Bonds10

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

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2438008) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2438008
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C26H25ClN2O6S/c1-5-13-29(19-9-7-6-8-10-19)36(33,34)20-11-12-22(27)21(14-20)26(32)35-15-23(31)25-16(2)24(18(4)30)17(3)28-25/h5-12,14,28H,1,13,15H2,2-4H3
InChIKeyRCCGLPAFSAEUFD-UHFFFAOYSA-N
XLogP4.91
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2438008) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=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-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is RCCGLPAFSAEUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-5-13-29(19-9-7-6-8-10-19)36(33,34)20-11-12-22(27)21(14-20)26(32)35-15-23(31)25-16(2)24(18(4)30)17(3)28-25/h5-12,14,28H,1,13,15H2,2-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 529.01 g/mol, XLogP of 4.91, 10 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-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2438008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).