ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C16H20N2O5S — CID 120874822

IUPACethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(N)C3)cc2c1C
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15-10(2)13-8-12(4-5-14(13)23-15)24(20,21)18-7-6-11(17)9-18/h4-5,8,11H,3,6-7,9,17H2,1-2H3
InChIKeyNROVEXFNPSHMMF-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.64
Rot. Bonds4

About ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 120874822) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID120874822
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(N)C3)cc2c1C
InChIInChI=1S/C16H20N2O5S/c1-3-22-16(19)15-10(2)13-8-12(4-5-14(13)23-15)24(20,21)18-7-6-11(17)9-18/h4-5,8,11H,3,6-7,9,17H2,1-2H3
InChIKeyNROVEXFNPSHMMF-UHFFFAOYSA-N
XLogP1.64
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 120874822) is ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(N)C3)cc2c1C.
What is the InChIKey of ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NROVEXFNPSHMMF-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)18-7-6-11(17)9-18/h4-5,8,11H,3,6-7,9,17H2,1-2H3.
What are the key properties of ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 120874822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).