ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate

C18H24N2O4S — CID 53059285

IUPACethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(C)c2ccccc2)c1C
InChIInChI=1S/C18H24N2O4S/c1-5-24-18(21)16-13(3)17(14(4)20-16)25(22,23)19-11-12(2)15-9-7-6-8-10-15/h6-10,12,19-20H,5,11H2,1-4H3
InChIKeyBKPRQIGCIZUBCL-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.89
Rot. Bonds7

About ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 53059285) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID53059285
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(C)c2ccccc2)c1C
InChIInChI=1S/C18H24N2O4S/c1-5-24-18(21)16-13(3)17(14(4)20-16)25(22,23)19-11-12(2)15-9-7-6-8-10-15/h6-10,12,19-20H,5,11H2,1-4H3
InChIKeyBKPRQIGCIZUBCL-UHFFFAOYSA-N
XLogP2.89
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[3-oxo-3-(2-phenylpropylamino)propyl]-1H-pyrrole-2-carboxylate
CID 50804186
ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
CID 94082909
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53005255
ethyl 3,5-dimethyl-4-[(2-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059260
ethyl 4-[(2-ethylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059244
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
ethyl 4-[(4-acetylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059224
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255
ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53005280
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059225

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 53059285) is ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BKPRQIGCIZUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-5-24-18(21)16-13(3)17(14(4)20-16)25(22,23)19-11-12(2)15-9-7-6-8-10-15/h6-10,12,19-20H,5,11H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53059285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).