[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C22H28Cl2N2O5S — CID 2539992

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C
InChIInChI=1S/C22H28Cl2N2O5S/c1-6-7-26-14(4)8-16(15(26)5)20(27)12-31-22(28)17-9-21(19(24)10-18(17)23)32(29,30)25-11-13(2)3/h8-10,13,25H,6-7,11-12H2,1-5H3
InChIKeyQLSKQTIFKMUQDX-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.80
Rot. Bonds10

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 2539992) has the molecular formula C22H28Cl2N2O5S and a molecular weight of 503.45 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID2539992
Molecular FormulaC22H28Cl2N2O5S
Molecular Weight503.45 g/mol
Exact Mass502.11
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C
InChIInChI=1S/C22H28Cl2N2O5S/c1-6-7-26-14(4)8-16(15(26)5)20(27)12-31-22(28)17-9-21(19(24)10-18(17)23)32(29,30)25-11-13(2)3/h8-10,13,25H,6-7,11-12H2,1-5H3
InChIKeyQLSKQTIFKMUQDX-UHFFFAOYSA-N
XLogP4.80
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 2539992) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is QLSKQTIFKMUQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O5S/c1-6-7-26-14(4)8-16(15(26)5)20(27)12-31-22(28)17-9-21(19(24)10-18(17)23)32(29,30)25-11-13(2)3/h8-10,13,25H,6-7,11-12H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 503.45 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 2539992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).