3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid

C16H19NO5S — CID 167903150

IUPAC3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1cc2ccccc2o1)C1CCC1
InChIInChI=1S/C16H19NO5S/c1-16(10-14(18)19,12-6-4-7-12)17-23(20,21)15-9-11-5-2-3-8-13(11)22-15/h2-3,5,8-9,12,17H,4,6-7,10H2,1H3,(H,18,19)
InChIKeySASJIYIVCRRCGA-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.74
Rot. Bonds6

About 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid

3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid (PubChem CID 167903150) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid
PubChem CID167903150
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1cc2ccccc2o1)C1CCC1
InChIInChI=1S/C16H19NO5S/c1-16(10-14(18)19,12-6-4-7-12)17-23(20,21)15-9-11-5-2-3-8-13(11)22-15/h2-3,5,8-9,12,17H,4,6-7,10H2,1H3,(H,18,19)
InChIKeySASJIYIVCRRCGA-UHFFFAOYSA-N
XLogP2.74
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzofuran-2-ylsulfonylamino)-2-cyclopropylacetic acid
CID 136533044
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-sulfonamide
CID 75387478
N-[(2S)-3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-sulfonamide
CID 97239979
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457
(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118989860
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109
(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
CID 91121558
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 52907053
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[3-(aminomethyl)phenyl]-1-benzofuran-2-sulfonamide
CID 155551049
N-cyclohexyl-N-ethyl-1-benzofuran-2-carboxamide
CID 60592186

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid?
The IUPAC name of 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid (CID 167903150) is 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid.
What is the SMILES notation for 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid?
The canonical SMILES for 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid is CC(CC(=O)O)(NS(=O)(=O)c1cc2ccccc2o1)C1CCC1.
What is the InChIKey of 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid?
The InChIKey is SASJIYIVCRRCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-16(10-14(18)19,12-6-4-7-12)17-23(20,21)15-9-11-5-2-3-8-13(11)22-15/h2-3,5,8-9,12,17H,4,6-7,10H2,1H3,(H,18,19).
What are the key properties of 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid?
3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid has a molecular weight of 337.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid is sourced from PubChem (CID 167903150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).