(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C22H19FN2O5S — CID 122685705

IUPAC(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2occc2c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H19FN2O5S/c23-17-4-6-20-16(11-17)12-21(30-20)31(27,28)25-8-1-2-18(25)22(26)24-13-14-3-5-19-15(10-14)7-9-29-19/h3-7,9-12,18H,1-2,8,13H2,(H,24,26)/t18-/m0/s1
InChIKeyRTDHHTUTQHGIFQ-SFHVURJKSA-N
MW442.47 g/mol
LogP3.79
Rot. Bonds5

About (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122685705) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122685705
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2occc2c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H19FN2O5S/c23-17-4-6-20-16(11-17)12-21(30-20)31(27,28)25-8-1-2-18(25)22(26)24-13-14-3-5-19-15(10-14)7-9-29-19/h3-7,9-12,18H,1-2,8,13H2,(H,24,26)/t18-/m0/s1
InChIKeyRTDHHTUTQHGIFQ-SFHVURJKSA-N
XLogP3.79
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122685705) is (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc2occc2c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is RTDHHTUTQHGIFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c23-17-4-6-20-16(11-17)12-21(30-20)31(27,28)25-8-1-2-18(25)22(26)24-13-14-3-5-19-15(10-14)7-9-29-19/h3-7,9-12,18H,1-2,8,13H2,(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzofuran-5-ylmethyl)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).