(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C23H23FN2O5S — CID 118413786

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccco2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S/c24-18-8-10-21(11-9-18)32(28,29)26-12-2-7-22(26)23(27)25-15-17-4-1-5-19(14-17)31-16-20-6-3-13-30-20/h1,3-6,8-11,13-14,22H,2,7,12,15-16H2,(H,25,27)/t22-/m0/s1
InChIKeyIHXDHRPHSCETDS-QFIPXVFZSA-N
MW458.51 g/mol
LogP3.47
Rot. Bonds8

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118413786) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118413786
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccco2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S/c24-18-8-10-21(11-9-18)32(28,29)26-12-2-7-22(26)23(27)25-15-17-4-1-5-19(14-17)31-16-20-6-3-13-30-20/h1,3-6,8-11,13-14,22H,2,7,12,15-16H2,(H,25,27)/t22-/m0/s1
InChIKeyIHXDHRPHSCETDS-QFIPXVFZSA-N
XLogP3.47
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118413786) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCc2ccco2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IHXDHRPHSCETDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c24-18-8-10-21(11-9-18)32(28,29)26-12-2-7-22(26)23(27)25-15-17-4-1-5-19(14-17)31-16-20-6-3-13-30-20/h1,3-6,8-11,13-14,22H,2,7,12,15-16H2,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(furan-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118413786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).