methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate

C14H16N2O4S — CID 22551996

IUPACmethyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)13-9-12(10-15-13)21(18,19)16-8-7-11-5-3-2-4-6-11/h2-6,9-10,15-16H,7-8H2,1H3
InChIKeyBEYQYDJJYFDALV-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.32
Rot. Bonds6

About methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate

methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 22551996) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID22551996
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)13-9-12(10-15-13)21(18,19)16-8-7-11-5-3-2-4-6-11/h2-6,9-10,15-16H,7-8H2,1H3
InChIKeyBEYQYDJJYFDALV-UHFFFAOYSA-N
XLogP1.32
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 22551996) is methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BEYQYDJJYFDALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(17)13-9-12(10-15-13)21(18,19)16-8-7-11-5-3-2-4-6-11/h2-6,9-10,15-16H,7-8H2,1H3.
What are the key properties of methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22551996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).