2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C17H19FN2O5S — CID 18092444

IUPAC2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C17H19FN2O5S/c18-14-5-1-2-6-16(14)24-9-10-25-17(21)15-11-13(12-19-15)26(22,23)20-7-3-4-8-20/h1-2,5-6,11-12,19H,3-4,7-10H2
InChIKeyNSDPSKRABRKDJF-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.17
Rot. Bonds7

About 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18092444) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18092444
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C17H19FN2O5S/c18-14-5-1-2-6-16(14)24-9-10-25-17(21)15-11-13(12-19-15)26(22,23)20-7-3-4-8-20/h1-2,5-6,11-12,19H,3-4,7-10H2
InChIKeyNSDPSKRABRKDJF-UHFFFAOYSA-N
XLogP2.17
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18092444) is 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)c[nH]1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is NSDPSKRABRKDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c18-14-5-1-2-6-16(14)24-9-10-25-17(21)15-11-13(12-19-15)26(22,23)20-7-3-4-8-20/h1-2,5-6,11-12,19H,3-4,7-10H2.
What are the key properties of 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).