[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate

C21H14Cl2N2O7S2 — CID 88544142

IUPAC[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
SMILESO=COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)ccc1Cl
InChIInChI=1S/C21H14Cl2N2O7S2/c22-14-5-8-17(24-33(27,28)15-6-7-16(23)20(11-15)31-12-26)18(10-14)25-34(29,30)21-9-13-3-1-2-4-19(13)32-21/h1-12,24-25H
InChIKeyKWSWLHMJJCTIAO-UHFFFAOYSA-N
MW541.39 g/mol
LogP4.88
Rot. Bonds8

About [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate

[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate (PubChem CID 88544142) has the molecular formula C21H14Cl2N2O7S2 and a molecular weight of 541.39 g/mol. Its IUPAC name is [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate.

Molecular Properties

Compound Name[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
PubChem CID88544142
Molecular FormulaC21H14Cl2N2O7S2
Molecular Weight541.39 g/mol
Exact Mass539.96
IUPAC Name[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
SMILESO=COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)ccc1Cl
InChIInChI=1S/C21H14Cl2N2O7S2/c22-14-5-8-17(24-33(27,28)15-6-7-16(23)20(11-15)31-12-26)18(10-14)25-34(29,30)21-9-13-3-1-2-4-19(13)32-21/h1-12,24-25H
InChIKeyKWSWLHMJJCTIAO-UHFFFAOYSA-N
XLogP4.88
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-1,3-benzodioxole-5-sulfonamide
CID 57383188
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
CID 67970093
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[5-chloro-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970240
3-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-4-chlorobenzoic acid
CID 67970463
N-[5-chloro-2-[(4-pyridin-3-yloxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970598
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-6-phenoxypyridine-3-sulfonamide
CID 67969992

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate?
The IUPAC name of [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate (CID 88544142) is [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate.
What is the SMILES notation for [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate?
The canonical SMILES for [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate is O=COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)ccc1Cl.
What is the InChIKey of [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate?
The InChIKey is KWSWLHMJJCTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O7S2/c22-14-5-8-17(24-33(27,28)15-6-7-16(23)20(11-15)31-12-26)18(10-14)25-34(29,30)21-9-13-3-1-2-4-19(13)32-21/h1-12,24-25H.
What are the key properties of [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate?
[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate has a molecular weight of 541.39 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate is sourced from PubChem (CID 88544142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).