(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C20H19FN2O4S — CID 122685944

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19FN2O4S/c21-16-7-3-5-14(11-16)13-22-20(24)17-8-4-10-23(17)28(25,26)19-12-15-6-1-2-9-18(15)27-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,22,24)/t17-/m0/s1
InChIKeyGKEXRJGRKCKMSY-KRWDZBQOSA-N
MW402.45 g/mol
LogP3.04
Rot. Bonds5

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 122685944) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID122685944
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19FN2O4S/c21-16-7-3-5-14(11-16)13-22-20(24)17-8-4-10-23(17)28(25,26)19-12-15-6-1-2-9-18(15)27-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,22,24)/t17-/m0/s1
InChIKeyGKEXRJGRKCKMSY-KRWDZBQOSA-N
XLogP3.04
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluoro-benzenesulfonylamino)-N-furan-2-ylmethyl-N-(phenethylcarbamoyl-methyl)-acetamide
CID 653223
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpyrrolidin-2-yl]methanone
CID 44570765
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570962
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570963
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
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(2-methoxybenzyl)acetamide
CID 1085692
N-[2-(dimethylamino)ethyl]-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3289877
4-(1-benzofuran-2-yl)-N-[(2S)-1-(hydroxyamino)-3-(methanesulfonamido)-3-methyl-1-oxobutan-2-yl]benzamide
CID 137634764
4-(5-fluoro-1-benzofuran-2-yl)-N-[(2S)-1-(hydroxyamino)-3-(methanesulfonamido)-3-methyl-1-oxobutan-2-yl]benzamide
CID 137635139

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 122685944) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(F)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GKEXRJGRKCKMSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c21-16-7-3-5-14(11-16)13-22-20(24)17-8-4-10-23(17)28(25,26)19-12-15-6-1-2-9-18(15)27-19/h1-3,5-7,9,11-12,17H,4,8,10,13H2,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).