(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C21H19F3N2O5S — CID 122685891

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-9-7-14(8-10-16)13-25-20(27)17-5-3-11-26(17)32(28,29)19-12-15-4-1-2-6-18(15)30-19/h1-2,4,6-10,12,17H,3,5,11,13H2,(H,25,27)/t17-/m0/s1
InChIKeyWRROEROSAAPZOM-KRWDZBQOSA-N
MW468.45 g/mol
LogP3.80
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685891) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685891
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-9-7-14(8-10-16)13-25-20(27)17-5-3-11-26(17)32(28,29)19-12-15-4-1-2-6-18(15)30-19/h1-2,4,6-10,12,17H,3,5,11,13H2,(H,25,27)/t17-/m0/s1
InChIKeyWRROEROSAAPZOM-KRWDZBQOSA-N
XLogP3.80
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 54583681
US10626112, Example 158
CID 122695955
US10626112, Example 157
CID 122696018
US10626112, Example 11
CID 122696120
US10626112, Example 61
CID 122685614
US10626112, Example 165
CID 122685618
US10626112, Example 30
CID 122685635
US10626112, Example 46
CID 122685655
US10626112, Example 324
CID 122685656
US10626112, Example 321
CID 122685672
US10626112, Example 299
CID 122685692
US10626112, Example 74
CID 122685705

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685891) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WRROEROSAAPZOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c22-21(23,24)31-16-9-7-14(8-10-16)13-25-20(27)17-5-3-11-26(17)32(28,29)19-12-15-4-1-2-6-18(15)30-19/h1-2,4,6-10,12,17H,3,5,11,13H2,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).