[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate

C25H26N2O5S — CID 16514842

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C25H26N2O5S/c1-17-15-22(18(2)27(17)20-13-14-20)23(28)16-32-25(29)21-11-7-8-12-24(21)33(30,31)26(3)19-9-5-4-6-10-19/h4-12,15,20H,13-14,16H2,1-3H3
InChIKeyMKPHHDZMDQMPOZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.30
Rot. Bonds8

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 16514842) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID16514842
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C25H26N2O5S/c1-17-15-22(18(2)27(17)20-13-14-20)23(28)16-32-25(29)21-11-7-8-12-24(21)33(30,31)26(3)19-9-5-4-6-10-19/h4-12,15,20H,13-14,16H2,1-3H3
InChIKeyMKPHHDZMDQMPOZ-UHFFFAOYSA-N
XLogP4.30
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate (CID 16514842) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is MKPHHDZMDQMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-15-22(18(2)27(17)20-13-14-20)23(28)16-32-25(29)21-11-7-8-12-24(21)33(30,31)26(3)19-9-5-4-6-10-19/h4-12,15,20H,13-14,16H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16514842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).