5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

C14H15F2NO5S — CID 146108708

IUPAC5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)CC(C(=O)O)O3)CC(F)(F)C1
InChIInChI=1S/C14H15F2NO5S/c1-13(6-14(15,16)7-13)17-23(20,21)9-2-3-10-8(4-9)5-11(22-10)12(18)19/h2-4,11,17H,5-7H2,1H3,(H,18,19)
InChIKeyJKZNDAXBNHMVDD-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.54
Rot. Bonds4

About 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 146108708) has the molecular formula C14H15F2NO5S and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID146108708
Molecular FormulaC14H15F2NO5S
Molecular Weight347.34 g/mol
Exact Mass347.06
IUPAC Name5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCC1(NS(=O)(=O)c2ccc3c(c2)CC(C(=O)O)O3)CC(F)(F)C1
InChIInChI=1S/C14H15F2NO5S/c1-13(6-14(15,16)7-13)17-23(20,21)9-2-3-10-8(4-9)5-11(22-10)12(18)19/h2-4,11,17H,5-7H2,1H3,(H,18,19)
InChIKeyJKZNDAXBNHMVDD-UHFFFAOYSA-N
XLogP1.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 146108708) is 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is CC1(NS(=O)(=O)c2ccc3c(c2)CC(C(=O)O)O3)CC(F)(F)C1.
What is the InChIKey of 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is JKZNDAXBNHMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO5S/c1-13(6-14(15,16)7-13)17-23(20,21)9-2-3-10-8(4-9)5-11(22-10)12(18)19/h2-4,11,17H,5-7H2,1H3,(H,18,19).
What are the key properties of 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 146108708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).