(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C25H27FN2O6S — CID 122685718

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCC2CCOC2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H27FN2O6S/c26-20-6-7-23-19(12-20)13-24(34-23)35(30,31)28-9-2-5-22(28)25(29)27-14-17-3-1-4-21(11-17)33-16-18-8-10-32-15-18/h1,3-4,6-7,11-13,18,22H,2,5,8-10,14-16H2,(H,27,29)/t18?,22-/m0/s1
InChIKeyHNISZPDKUJLTDR-YSYXNDDBSA-N
MW502.56 g/mol
LogP3.46
Rot. Bonds8

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685718) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685718
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCC2CCOC2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H27FN2O6S/c26-20-6-7-23-19(12-20)13-24(34-23)35(30,31)28-9-2-5-22(28)25(29)27-14-17-3-1-4-21(11-17)33-16-18-8-10-32-15-18/h1,3-4,6-7,11-13,18,22H,2,5,8-10,14-16H2,(H,27,29)/t18?,22-/m0/s1
InChIKeyHNISZPDKUJLTDR-YSYXNDDBSA-N
XLogP3.46
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685718) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCC2CCOC2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HNISZPDKUJLTDR-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c26-20-6-7-23-19(12-20)13-24(34-23)35(30,31)28-9-2-5-22(28)25(29)27-14-17-3-1-4-21(11-17)33-16-18-8-10-32-15-18/h1,3-4,6-7,11-13,18,22H,2,5,8-10,14-16H2,(H,27,29)/t18?,22-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).