(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid

C15H18N2O6S — CID 119365630

IUPAC(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C15H18N2O6S/c18-14(17-5-1-2-13(17)15(19)20)7-16-24(21,22)12-4-3-10-8-23-9-11(10)6-12/h3-4,6,13,16H,1-2,5,7-9H2,(H,19,20)/t13-/m0/s1
InChIKeyLOOSURVUMKQUQN-ZDUSSCGKSA-N
MW354.38 g/mol
LogP0.07
Rot. Bonds5

About (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365630) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119365630
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C15H18N2O6S/c18-14(17-5-1-2-13(17)15(19)20)7-16-24(21,22)12-4-3-10-8-23-9-11(10)6-12/h3-4,6,13,16H,1-2,5,7-9H2,(H,19,20)/t13-/m0/s1
InChIKeyLOOSURVUMKQUQN-ZDUSSCGKSA-N
XLogP0.07
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
CID 119543527
(2S)-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366041
N-(4-aminocyclohexyl)-2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetamide
CID 119475337
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 112991023
N-(2-amino-1-cyclopropylethyl)-2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetamide;hydrochloride
CID 119613784
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)-N-(2-piperazin-1-ylethyl)acetamide
CID 119445720
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110429173
(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70359636
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate
CID 167908932

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 119365630) is (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2.
What is the InChIKey of (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LOOSURVUMKQUQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-14(17-5-1-2-13(17)15(19)20)7-16-24(21,22)12-4-3-10-8-23-9-11(10)6-12/h3-4,6,13,16H,1-2,5,7-9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).