(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid

C13H13NO5S — CID 118989860

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO5S/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m0/s1
InChIKeyPUSMAWTUMNMRRU-JTQLQIEISA-N
MW295.32 g/mol
LogP1.67
Rot. Bonds3

About (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 118989860) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID118989860
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO5S/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m0/s1
InChIKeyPUSMAWTUMNMRRU-JTQLQIEISA-N
XLogP1.67
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
CID 157123200
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
CID 149387648
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
CID 159737730
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686202
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
CID 147916376
[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
CID 140752621
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one
CID 157131810
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one
CID 159049865
1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157094
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid (CID 118989860) is (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PUSMAWTUMNMRRU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO5S/c15-13(16)10-5-3-7-14(10)20(17,18)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,8,10H,3,5,7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.67, 3 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118989860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).