4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid

C13H15NO6S — CID 136548425

IUPAC4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cccc3c2OCC3)CCO1
InChIInChI=1S/C13H15NO6S/c15-13(16)10-8-14(5-7-19-10)21(17,18)11-3-1-2-9-4-6-20-12(9)11/h1-3,10H,4-8H2,(H,15,16)
InChIKeyVMEDZEWLSDXCKJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.10
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid

4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid (PubChem CID 136548425) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid
PubChem CID136548425
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cccc3c2OCC3)CCO1
InChIInChI=1S/C13H15NO6S/c15-13(16)10-8-14(5-7-19-10)21(17,18)11-3-1-2-9-4-6-20-12(9)11/h1-3,10H,4-8H2,(H,15,16)
InChIKeyVMEDZEWLSDXCKJ-UHFFFAOYSA-N
XLogP0.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
CID 122101452
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 139013799
2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol
CID 139013798
4-[1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidin-3-yl]pyridine
CID 126841087
1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
CID 128851107
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
10-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 128850873
2,3-dihydro-1-benzofuran-7-yl-(4-propylmorpholin-2-yl)methanone
CID 114744266
4-(benzenesulfonyl)morpholine-2-carbothioamide
CID 79674762
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-[4-(3-chloro-2-fluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66434008
(2S)-4-(3-cyclopentyl-1-methylpyrazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 166387145

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid (CID 136548425) is 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2cccc3c2OCC3)CCO1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid?
The InChIKey is VMEDZEWLSDXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-13(16)10-8-14(5-7-19-10)21(17,18)11-3-1-2-9-4-6-20-12(9)11/h1-3,10H,4-8H2,(H,15,16).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid?
4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 136548425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).