ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate

C16H20N2O5S — CID 120874645

IUPACethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCNC3)cc2c1C
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15-10(2)13-8-12(4-5-14(13)23-15)24(20,21)18-11-6-7-17-9-11/h4-5,8,11,17-18H,3,6-7,9H2,1-2H3
InChIKeyAVWYJQZQPGAUKC-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.56
Rot. Bonds5

About ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate (PubChem CID 120874645) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
PubChem CID120874645
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCNC3)cc2c1C
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15-10(2)13-8-12(4-5-14(13)23-15)24(20,21)18-11-6-7-17-9-11/h4-5,8,11,17-18H,3,6-7,9H2,1-2H3
InChIKeyAVWYJQZQPGAUKC-UHFFFAOYSA-N
XLogP1.56
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate (CID 120874645) is ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCNC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate?
The InChIKey is AVWYJQZQPGAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-22-16(19)15-10(2)13-8-12(4-5-14(13)23-15)24(20,21)18-11-6-7-17-9-11/h4-5,8,11,17-18H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 120874645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).