5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

C17H15ClN2O6S — CID 72739414

IUPAC5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(CNS(=O)(=O)c3ccc(Cl)cc3)=NO)ccc2O1
InChIInChI=1S/C17H15ClN2O6S/c18-12-2-4-13(5-3-12)27(24,25)19-9-14(20-23)10-1-6-15-11(7-10)8-16(26-15)17(21)22/h1-7,16,19,23H,8-9H2,(H,21,22)
InChIKeyUDHUTIIFZYFYBO-UHFFFAOYSA-N
MW410.84 g/mol
LogP1.88
Rot. Bonds6

About 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 72739414) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID72739414
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(CNS(=O)(=O)c3ccc(Cl)cc3)=NO)ccc2O1
InChIInChI=1S/C17H15ClN2O6S/c18-12-2-4-13(5-3-12)27(24,25)19-9-14(20-23)10-1-6-15-11(7-10)8-16(26-15)17(21)22/h1-7,16,19,23H,8-9H2,(H,21,22)
InChIKeyUDHUTIIFZYFYBO-UHFFFAOYSA-N
XLogP1.88
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
5-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 146108708
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 112995974
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
CID 14796796
5-chloro-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24639720
5-chloro-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166206767
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 54054538
2-[4-[2-[(4-chlorophenyl)sulfonylamino]acetyl]phenyl]acetic acid
CID 14536989
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374

Frequently Asked Questions

What is the IUPAC name of 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 72739414) is 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(O)C1Cc2cc(C(CNS(=O)(=O)c3ccc(Cl)cc3)=NO)ccc2O1.
What is the InChIKey of 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is UDHUTIIFZYFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c18-12-2-4-13(5-3-12)27(24,25)19-9-14(20-23)10-1-6-15-11(7-10)8-16(26-15)17(21)22/h1-7,16,19,23H,8-9H2,(H,21,22).
What are the key properties of 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 410.84 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[[(4-chlorophenyl)sulfonylamino]methyl]-N-hydroxycarbonimidoyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 72739414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).